Molecule SMILES: CCN1CC1C(O)CO
Rotational constants A, B, C (GHz): 3.46254, 0.80514, 0.72436
Dipole moment mu (Debye): 1.3653
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1639.6268
Zero-point vibrational energy (Hartree): 0.192524
Internal energy at 0 K (Hartree): -441.444647
Internal energy at 298.15 K (Hartree): -441.434245
Enthalpy at 298.15 K (Hartree): -441.433301
Free energy at 298.15 K (Hartree): -441.480442
Heat capacity at 298.15 K (cal/mol K): 38.067
Atomization energy at 0 K (kcal/mol): -1975.051319523
Atomization energy at 298.15 K (kcal/mol): -1988.075896327
Atomization enthalpy at 298.15 K (kcal/mol): -2000.52379236
Atomization free energy at 298.15 K (kcal/mol): -1827.637532752