Molecule SMILES: OC12CC3C1N3C2=O
Rotational constants A, B, C (GHz): 3.12342, 2.7922, 1.88074
Dipole moment mu (Debye): 2.9641
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 700.8529
Zero-point vibrational energy (Hartree): 0.09551
Internal energy at 0 K (Hartree): -398.551631
Internal energy at 298.15 K (Hartree): -398.545399
Enthalpy at 298.15 K (Hartree): -398.544455
Free energy at 298.15 K (Hartree): -398.581763
Heat capacity at 298.15 K (cal/mol K): 24.243
Atomization energy at 0 K (kcal/mol): -1319.894272983
Atomization energy at 298.15 K (kcal/mol): -1327.537960112
Atomization enthalpy at 298.15 K (kcal/mol): -1334.649519609
Atomization free energy at 298.15 K (kcal/mol): -1231.5378682381