Molecule SMILES: O=C1NC=NC1C1CO1
Rotational constants A, B, C (GHz): 2.88563, 1.53478, 1.18455
Dipole moment mu (Debye): 2.322
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1023.1882
Zero-point vibrational energy (Hartree): 0.113725
Internal energy at 0 K (Hartree): -453.962199
Internal energy at 298.15 K (Hartree): -453.954676
Enthalpy at 298.15 K (Hartree): -453.953732
Free energy at 298.15 K (Hartree): -453.994872
Heat capacity at 298.15 K (cal/mol K): 27.564
Atomization energy at 0 K (kcal/mol): -1524.734545889
Atomization energy at 298.15 K (kcal/mol): -1533.3452243871
Atomization enthalpy at 298.15 K (kcal/mol): -1541.642148385
Atomization free energy at 298.15 K (kcal/mol): -1421.851935303