Molecule SMILES: c1c(c(on1)C=O)N
Rotational constants A, B, C (GHz): 3.46861, 1.9549, 1.2515
Dipole moment mu (Debye): 6.2517
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 876.3501
Zero-point vibrational energy (Hartree): 0.08409
Internal energy at 0 K (Hartree): -414.65234
Internal energy at 298.15 K (Hartree): -414.645436
Enthalpy at 298.15 K (Hartree): -414.644492
Free energy at 298.15 K (Hartree): -414.68352
Heat capacity at 298.15 K (cal/mol K): 24.946
Atomization energy at 0 K (kcal/mol): -1234.48590552
Atomization energy at 298.15 K (kcal/mol): -1240.818726348
Atomization enthalpy at 298.15 K (kcal/mol): -1247.33728984
Atomization free energy at 298.15 K (kcal/mol): -1153.164504174