Molecule SMILES: CN1CC1C1C(O)C1O
Rotational constants A, B, C (GHz): 2.73998, 1.2493, 1.13076
Dipole moment mu (Debye): 1.5757
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1176.9791
Zero-point vibrational energy (Hartree): 0.169801
Internal energy at 0 K (Hartree): -440.21539
Internal energy at 298.15 K (Hartree): -440.205963
Enthalpy at 298.15 K (Hartree): -440.205019
Free energy at 298.15 K (Hartree): -440.249884
Heat capacity at 298.15 K (cal/mol K): 35.318
Atomization energy at 0 K (kcal/mol): -1831.5331086241
Atomization energy at 298.15 K (kcal/mol): -1843.3924012151
Atomization enthalpy at 298.15 K (kcal/mol): -1854.654305238
Atomization free energy at 298.15 K (kcal/mol): -1696.673894416