Molecule SMILES: OC12C3NC1C3NC2=O
Rotational constants A, B, C (GHz): 3.03427, 1.93332, 1.36581
Dipole moment mu (Debye): 4.1139
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 894.4684
Zero-point vibrational energy (Hartree): 0.114256
Internal energy at 0 K (Hartree): -453.900706
Internal energy at 298.15 K (Hartree): -453.893966
Enthalpy at 298.15 K (Hartree): -453.893021
Free energy at 298.15 K (Hartree): -453.931487
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1486.1471349521
Atomization energy at 298.15 K (kcal/mol): -1495.249152997
Atomization enthalpy at 298.15 K (kcal/mol): -1503.545449486
Atomization free energy at 298.15 K (kcal/mol): -1382.077277338