Molecule SMILES: CCC1CN1C1CC1O
Rotational constants A, B, C (GHz): 3.7769, 0.8739, 0.77483
Dipole moment mu (Debye): 3.1142
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1547.305
Zero-point vibrational energy (Hartree): 0.192977
Internal energy at 0 K (Hartree): -404.298219
Internal energy at 298.15 K (Hartree): -404.288551
Enthalpy at 298.15 K (Hartree): -404.287606
Free energy at 298.15 K (Hartree): -404.333347
Heat capacity at 298.15 K (cal/mol K): 36.335
Atomization energy at 0 K (kcal/mol): -2019.8422844341
Atomization energy at 298.15 K (kcal/mol): -2033.328080353
Atomization enthalpy at 298.15 K (kcal/mol): -2045.775348877
Atomization free energy at 298.15 K (kcal/mol): -1872.265972832