Molecule SMILES: CC1CN1C1CC1C=O
Rotational constants A, B, C (GHz): 3.61134, 0.92691, 0.79967
Dipole moment mu (Debye): 4.3147
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1458.4846
Zero-point vibrational energy (Hartree): 0.169118
Internal energy at 0 K (Hartree): -403.113937
Internal energy at 298.15 K (Hartree): -403.104589
Enthalpy at 298.15 K (Hartree): -403.103645
Free energy at 298.15 K (Hartree): -403.14882
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -1904.5462908101
Atomization energy at 298.15 K (kcal/mol): -1916.455784121
Atomization enthalpy at 298.15 K (kcal/mol): -1927.717688144
Atomization free energy at 298.15 K (kcal/mol): -1770.187201275