Molecule SMILES: CC1C2N1C(=O)C=C2C
Rotational constants A, B, C (GHz): 2.06003, 1.72971, 1.0132
Dipole moment mu (Debye): 4.9619
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1192.1664
Zero-point vibrational energy (Hartree): 0.147228
Internal energy at 0 K (Hartree): -401.976832
Internal energy at 298.15 K (Hartree): -401.968374
Enthalpy at 298.15 K (Hartree): -401.96743
Free energy at 298.15 K (Hartree): -402.00977
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1818.854289279
Atomization energy at 298.15 K (kcal/mol): -1829.545160112
Atomization enthalpy at 298.15 K (kcal/mol): -1839.621072125
Atomization free energy at 298.15 K (kcal/mol): -1696.645656511