Molecule SMILES: CC1CN1CC=O
Rotational constants A, B, C (GHz): 6.54487, 1.38143, 1.26001
Dipole moment mu (Debye): 3.0117
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 953.4127
Zero-point vibrational energy (Hartree): 0.134679
Internal energy at 0 K (Hartree): -325.75097
Internal energy at 298.15 K (Hartree): -325.743159
Enthalpy at 298.15 K (Hartree): -325.742215
Free energy at 298.15 K (Hartree): -325.783639
Heat capacity at 298.15 K (cal/mol K): 27.126
Atomization energy at 0 K (kcal/mol): -1484.819953417
Atomization energy at 298.15 K (kcal/mol): -1494.138462067
Atomization enthalpy at 298.15 K (kcal/mol): -1503.029637088
Atomization free energy at 298.15 K (kcal/mol): -1380.696757538