Molecule SMILES: CC12CN1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.23909, 1.9113, 1.57573
Dipole moment mu (Debye): 4.4868
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 824.0487
Zero-point vibrational energy (Hartree): 0.119386
Internal energy at 0 K (Hartree): -362.677373
Internal energy at 298.15 K (Hartree): -362.670588
Enthalpy at 298.15 K (Hartree): -362.669644
Free energy at 298.15 K (Hartree): -362.708055
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1535.13174251
Atomization energy at 298.15 K (kcal/mol): -1544.2061501591
Atomization enthalpy at 298.15 K (kcal/mol): -1552.503701666
Atomization free energy at 298.15 K (kcal/mol): -1434.005529615