Molecule SMILES: CN1CC1CO
Rotational constants A, B, C (GHz): 7.39312, 2.28821, 1.96985
Dipole moment mu (Debye): 2.1379
Isotropic polarizability alpha (Bohr^3): 53.82
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 657.2536
Zero-point vibrational energy (Hartree): 0.130565
Internal energy at 0 K (Hartree): -287.644079
Internal energy at 298.15 K (Hartree): -287.637059
Enthalpy at 298.15 K (Hartree): -287.636114
Free energy at 298.15 K (Hartree): -287.674798
Heat capacity at 298.15 K (cal/mol K): 24.591
Atomization energy at 0 K (kcal/mol): -1321.592939846
Atomization energy at 298.15 K (kcal/mol): -1330.518627862
Atomization enthalpy at 298.15 K (kcal/mol): -1338.816806878
Atomization free energy at 298.15 K (kcal/mol): -1225.373219822