Molecule SMILES: OC1C=CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.24607, 1.45708, 1.11432
Dipole moment mu (Debye): 2.3509
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1051.143
Zero-point vibrational energy (Hartree): 0.126176
Internal energy at 0 K (Hartree): -437.884884
Internal energy at 298.15 K (Hartree): -437.877483
Enthalpy at 298.15 K (Hartree): -437.876539
Free energy at 298.15 K (Hartree): -437.916862
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1624.8228588981
Atomization energy at 298.15 K (kcal/mol): -1634.399273747
Atomization enthalpy at 298.15 K (kcal/mol): -1643.28919375
Atomization free energy at 298.15 K (kcal/mol): -1515.12675559