Molecule SMILES: N=C1OC=CC=CC1=O
Rotational constants A, B, C (GHz): 2.50343, 1.81234, 1.12391
Dipole moment mu (Debye): 5.1246
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1022.1082
Zero-point vibrational energy (Hartree): 0.101736
Internal energy at 0 K (Hartree): -436.704017
Internal energy at 298.15 K (Hartree): -436.696568
Enthalpy at 298.15 K (Hartree): -436.695624
Free energy at 298.15 K (Hartree): -436.736845
Heat capacity at 298.15 K (cal/mol K): 27.43
Atomization energy at 0 K (kcal/mol): -1511.6698085091
Atomization energy at 298.15 K (kcal/mol): -1519.438997438
Atomization enthalpy at 298.15 K (kcal/mol): -1527.142925431
Atomization free energy at 298.15 K (kcal/mol): -1415.878049623