Molecule SMILES: CC1CN1CC(O)CO
Rotational constants A, B, C (GHz): 4.05572, 0.73662, 0.67415
Dipole moment mu (Debye): 3.2851
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1716.3531
Zero-point vibrational energy (Hartree): 0.19236
Internal energy at 0 K (Hartree): -441.443417
Internal energy at 298.15 K (Hartree): -441.433062
Enthalpy at 298.15 K (Hartree): -441.432118
Free energy at 298.15 K (Hartree): -441.479271
Heat capacity at 298.15 K (cal/mol K): 38.004
Atomization energy at 0 K (kcal/mol): -1974.2794834531
Atomization energy at 298.15 K (kcal/mol): -1987.3335531801
Atomization enthalpy at 298.15 K (kcal/mol): -1999.781449213
Atomization free energy at 298.15 K (kcal/mol): -1826.902719713