Molecule SMILES: O=CC1=CC2NC2C1=O
Rotational constants A, B, C (GHz): 3.00859, 1.42086, 1.03578
Dipole moment mu (Debye): 4.7476
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0924
HOMO-LUMO gap (Hartree): 0.1531
Electronic spatial extent r2 (Bohr^2): 1086.433
Zero-point vibrational energy (Hartree): 0.10119
Internal energy at 0 K (Hartree): -436.686877
Internal energy at 298.15 K (Hartree): -436.679495
Enthalpy at 298.15 K (Hartree): -436.678551
Free energy at 298.15 K (Hartree): -436.719058
Heat capacity at 298.15 K (cal/mol K): 27.182
Atomization energy at 0 K (kcal/mol): -1500.914304249
Atomization energy at 298.15 K (kcal/mol): -1508.725536281
Atomization enthalpy at 298.15 K (kcal/mol): -1516.429464274
Atomization free energy at 298.15 K (kcal/mol): -1404.7165470401