Molecule SMILES: CC1OC1C12CCC1N2
Rotational constants A, B, C (GHz): 3.3078, 1.15114, 1.08886
Dipole moment mu (Debye): 1.6589
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1218.5898
Zero-point vibrational energy (Hartree): 0.17103
Internal energy at 0 K (Hartree): -403.088898
Internal energy at 298.15 K (Hartree): -403.080416
Enthalpy at 298.15 K (Hartree): -403.079472
Free energy at 298.15 K (Hartree): -403.122222
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1888.834092959
Atomization energy at 298.15 K (kcal/mol): -1901.2870090641
Atomization enthalpy at 298.15 K (kcal/mol): -1912.548913087
Atomization free energy at 298.15 K (kcal/mol): -1753.4967168931