Molecule SMILES: O=CC12CN1C=CC2=O
Rotational constants A, B, C (GHz): 2.73874, 1.71397, 1.20277
Dipole moment mu (Debye): 3.4495
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 981.098
Zero-point vibrational energy (Hartree): 0.100609
Internal energy at 0 K (Hartree): -436.689873
Internal energy at 298.15 K (Hartree): -436.682535
Enthalpy at 298.15 K (Hartree): -436.681591
Free energy at 298.15 K (Hartree): -436.721902
Heat capacity at 298.15 K (cal/mol K): 27.179
Atomization energy at 0 K (kcal/mol): -1502.794321213
Atomization energy at 298.15 K (kcal/mol): -1510.633163641
Atomization enthalpy at 298.15 K (kcal/mol): -1518.337091634
Atomization free energy at 298.15 K (kcal/mol): -1406.501182636