Molecule SMILES: CN1CC1CC(O)CO
Rotational constants A, B, C (GHz): 3.35343, 0.76877, 0.71205
Dipole moment mu (Debye): 2.5646
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1663.3418
Zero-point vibrational energy (Hartree): 0.192506
Internal energy at 0 K (Hartree): -441.44115
Internal energy at 298.15 K (Hartree): -441.430834
Enthalpy at 298.15 K (Hartree): -441.42989
Free energy at 298.15 K (Hartree): -441.477055
Heat capacity at 298.15 K (cal/mol K): 37.92
Atomization energy at 0 K (kcal/mol): -1972.85692055
Atomization energy at 298.15 K (kcal/mol): -1985.9354631281
Atomization enthalpy at 298.15 K (kcal/mol): -1998.383359161
Atomization free energy at 298.15 K (kcal/mol): -1825.512159769