Molecule SMILES: OC1C=CC2C1N2C=O
Rotational constants A, B, C (GHz): 3.32462, 1.28588, 1.20796
Dipole moment mu (Debye): 2.9205
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1056.3539
Zero-point vibrational energy (Hartree): 0.12454
Internal energy at 0 K (Hartree): -437.875836
Internal energy at 298.15 K (Hartree): -437.868101
Enthalpy at 298.15 K (Hartree): -437.867157
Free energy at 298.15 K (Hartree): -437.908291
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1619.1451574661
Atomization energy at 298.15 K (kcal/mol): -1628.5119843091
Atomization enthalpy at 298.15 K (kcal/mol): -1637.401904312
Atomization free energy at 298.15 K (kcal/mol): -1509.7483759511