Molecule SMILES: OC1C2NC2CNC1=O
Rotational constants A, B, C (GHz): 2.50256, 1.80615, 1.22725
Dipole moment mu (Debye): 4.9416
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1008.2058
Zero-point vibrational energy (Hartree): 0.13879
Internal energy at 0 K (Hartree): -455.15923
Internal energy at 298.15 K (Hartree): -455.151677
Enthalpy at 298.15 K (Hartree): -455.150733
Free energy at 298.15 K (Hartree): -455.191226
Heat capacity at 298.15 K (cal/mol K): 29.598
Atomization energy at 0 K (kcal/mol): -1648.030651754
Atomization energy at 298.15 K (kcal/mol): -1658.3996104701
Atomization enthalpy at 298.15 K (kcal/mol): -1667.882526478
Atomization free energy at 298.15 K (kcal/mol): -1531.352255803