Molecule SMILES: OC1C2NC=NC12C=O
Rotational constants A, B, C (GHz): 2.80223, 1.5527, 1.30593
Dipole moment mu (Debye): 4.888
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 979.72
Zero-point vibrational energy (Hartree): 0.112608
Internal energy at 0 K (Hartree): -453.938473
Internal energy at 298.15 K (Hartree): -453.930757
Enthalpy at 298.15 K (Hartree): -453.929813
Free energy at 298.15 K (Hartree): -453.970533
Heat capacity at 298.15 K (cal/mol K): 29.254
Atomization energy at 0 K (kcal/mol): -1509.846267355
Atomization energy at 298.15 K (kcal/mol): -1518.3358366161
Atomization enthalpy at 298.15 K (kcal/mol): -1526.6327606141
Atomization free energy at 298.15 K (kcal/mol): -1406.578993752