Molecule SMILES: CC1CC=CN1C(C)=O
Rotational constants A, B, C (GHz): 2.61892, 1.44662, 1.02801
Dipole moment mu (Debye): 3.0024
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1206.0908
Zero-point vibrational energy (Hartree): 0.170892
Internal energy at 0 K (Hartree): -403.203419
Internal energy at 298.15 K (Hartree): -403.194258
Enthalpy at 298.15 K (Hartree): -403.193314
Free energy at 298.15 K (Hartree): -403.237429
Heat capacity at 298.15 K (cal/mol K): 34.078
Atomization energy at 0 K (kcal/mol): -1960.697051148
Atomization energy at 298.15 K (kcal/mol): -1972.7238886421
Atomization enthalpy at 298.15 K (kcal/mol): -1983.985792665
Atomization free energy at 298.15 K (kcal/mol): -1825.7901462561