Molecule SMILES: CC12NC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.77172, 2.64416, 1.89531
Dipole moment mu (Debye): 1.3658
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 759.715
Zero-point vibrational energy (Hartree): 0.119071
Internal energy at 0 K (Hartree): -362.636502
Internal energy at 298.15 K (Hartree): -362.629636
Enthalpy at 298.15 K (Hartree): -362.628692
Free energy at 298.15 K (Hartree): -362.667314
Heat capacity at 298.15 K (cal/mol K): 26.4
Atomization energy at 0 K (kcal/mol): -1509.484822171
Atomization energy at 298.15 K (kcal/mol): -1518.508401591
Atomization enthalpy at 298.15 K (kcal/mol): -1526.805953098
Atomization free energy at 298.15 K (kcal/mol): -1408.440185446