Molecule SMILES: OC1C2NC1C2NC=O
Rotational constants A, B, C (GHz): 4.67167, 0.92098, 0.84332
Dipole moment mu (Debye): 1.4258
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1334.4711
Zero-point vibrational energy (Hartree): 0.137172
Internal energy at 0 K (Hartree): -455.089267
Internal energy at 298.15 K (Hartree): -455.081304
Enthalpy at 298.15 K (Hartree): -455.08036
Free energy at 298.15 K (Hartree): -455.12287
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1604.1282395871
Atomization energy at 298.15 K (kcal/mol): -1614.239919613
Atomization enthalpy at 298.15 K (kcal/mol): -1623.722835621
Atomization free energy at 298.15 K (kcal/mol): -1488.458250599