Molecule SMILES: CC1=CC2NC2C1=O
Rotational constants A, B, C (GHz): 3.48432, 2.14945, 1.47477
Dipole moment mu (Debye): 3.4189
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 844.6048
Zero-point vibrational energy (Hartree): 0.119534
Internal energy at 0 K (Hartree): -362.666033
Internal energy at 298.15 K (Hartree): -362.65899
Enthalpy at 298.15 K (Hartree): -362.658046
Free energy at 298.15 K (Hartree): -362.697313
Heat capacity at 298.15 K (cal/mol K): 26.337
Atomization energy at 0 K (kcal/mol): -1528.0157904501
Atomization energy at 298.15 K (kcal/mol): -1536.9283007771
Atomization enthalpy at 298.15 K (kcal/mol): -1545.225852284
Atomization free energy at 298.15 K (kcal/mol): -1427.2648279371