Molecule SMILES: C1CN1C1CC2OCC12
Rotational constants A, B, C (GHz): 3.24742, 1.36643, 1.24712
Dipole moment mu (Debye): 1.2392
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1085.7232
Zero-point vibrational energy (Hartree): 0.172231
Internal energy at 0 K (Hartree): -403.070096
Internal energy at 298.15 K (Hartree): -403.062342
Enthalpy at 298.15 K (Hartree): -403.061398
Free energy at 298.15 K (Hartree): -403.102767
Heat capacity at 298.15 K (cal/mol K): 30.333
Atomization energy at 0 K (kcal/mol): -1877.035668741
Atomization energy at 298.15 K (kcal/mol): -1889.9454113981
Atomization enthalpy at 298.15 K (kcal/mol): -1901.207315421
Atomization free energy at 298.15 K (kcal/mol): -1741.288529298