Molecule SMILES: O=CC12CN(C1)CC2=O
Rotational constants A, B, C (GHz): 2.62652, 1.65995, 1.23302
Dipole moment mu (Debye): 2.5368
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1005.6214
Zero-point vibrational energy (Hartree): 0.124677
Internal energy at 0 K (Hartree): -437.866629
Internal energy at 298.15 K (Hartree): -437.85917
Enthalpy at 298.15 K (Hartree): -437.858226
Free energy at 298.15 K (Hartree): -437.898989
Heat capacity at 298.15 K (cal/mol K): 28.126
Atomization energy at 0 K (kcal/mol): -1613.367682103
Atomization energy at 298.15 K (kcal/mol): -1622.9077014301
Atomization enthalpy at 298.15 K (kcal/mol): -1631.797621433
Atomization free energy at 298.15 K (kcal/mol): -1503.911287233