Molecule SMILES: OC12CN3C1C2NC3=O
Rotational constants A, B, C (GHz): 4.1512, 1.44613, 1.28438
Dipole moment mu (Debye): 4.8403
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 951.5657
Zero-point vibrational energy (Hartree): 0.113833
Internal energy at 0 K (Hartree): -453.914912
Internal energy at 298.15 K (Hartree): -453.907917
Enthalpy at 298.15 K (Hartree): -453.906973
Free energy at 298.15 K (Hartree): -453.946016
Heat capacity at 298.15 K (cal/mol K): 27.894
Atomization energy at 0 K (kcal/mol): -1495.0615278061
Atomization energy at 298.15 K (kcal/mol): -1504.003531056
Atomization enthalpy at 298.15 K (kcal/mol): -1512.300455054
Atomization free energy at 298.15 K (kcal/mol): -1391.194355599