Molecule SMILES: C1CN1C1CCC2OC12
Rotational constants A, B, C (GHz): 3.75961, 1.18877, 1.00997
Dipole moment mu (Debye): 2.7163
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1218.7972
Zero-point vibrational energy (Hartree): 0.172282
Internal energy at 0 K (Hartree): -403.107069
Internal energy at 298.15 K (Hartree): -403.099262
Enthalpy at 298.15 K (Hartree): -403.098318
Free energy at 298.15 K (Hartree): -403.139692
Heat capacity at 298.15 K (cal/mol K): 30.533
Atomization energy at 0 K (kcal/mol): -1900.2365589981
Atomization energy at 298.15 K (kcal/mol): -1913.1130436781
Atomization enthalpy at 298.15 K (kcal/mol): -1924.374947701
Atomization free energy at 298.15 K (kcal/mol): -1764.4592991231