Molecule SMILES: N=C1ON=CC=CC1=O
Rotational constants A, B, C (GHz): 2.56833, 1.86054, 1.17222
Dipole moment mu (Debye): 4.1996
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.1116
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 975.8855
Zero-point vibrational energy (Hartree): 0.088762
Internal energy at 0 K (Hartree): -452.705733
Internal energy at 298.15 K (Hartree): -452.69827
Enthalpy at 298.15 K (Hartree): -452.697325
Free energy at 298.15 K (Hartree): -452.738561
Heat capacity at 298.15 K (cal/mol K): 26.997
Atomization energy at 0 K (kcal/mol): -1364.142442609
Atomization energy at 298.15 K (kcal/mol): -1371.013666159
Atomization enthalpy at 298.15 K (kcal/mol): -1378.123970638
Atomization free energy at 298.15 K (kcal/mol): -1274.72805769