Molecule SMILES: OC1C2C3C1C2N3C=O
Rotational constants A, B, C (GHz): 4.96387, 1.07523, 1.00288
Dipole moment mu (Debye): 5.0462
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1163.9921
Zero-point vibrational energy (Hartree): 0.123805
Internal energy at 0 K (Hartree): -437.801508
Internal energy at 298.15 K (Hartree): -437.794069
Enthalpy at 298.15 K (Hartree): -437.793125
Free energy at 298.15 K (Hartree): -437.833632
Heat capacity at 298.15 K (cal/mol K): 28.375
Atomization energy at 0 K (kcal/mol): -1572.5036685141
Atomization energy at 298.15 K (kcal/mol): -1582.0562380211
Atomization enthalpy at 298.15 K (kcal/mol): -1590.946158024
Atomization free energy at 298.15 K (kcal/mol): -1462.8991815201