Molecule SMILES: OC1C2C=CC1N2C=O
Rotational constants A, B, C (GHz): 3.21039, 1.36407, 1.21182
Dipole moment mu (Debye): 3.1874
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1041.4644
Zero-point vibrational energy (Hartree): 0.124218
Internal energy at 0 K (Hartree): -437.846912
Internal energy at 298.15 K (Hartree): -437.839326
Enthalpy at 298.15 K (Hartree): -437.838382
Free energy at 298.15 K (Hartree): -437.879046
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1600.99508715
Atomization energy at 298.15 K (kcal/mol): -1610.4554128341
Atomization enthalpy at 298.15 K (kcal/mol): -1619.345332837
Atomization free energy at 298.15 K (kcal/mol): -1491.3968752461