Molecule SMILES: OC1C2C3CN3C12C=O
Rotational constants A, B, C (GHz): 2.71605, 1.5697, 1.22765
Dipole moment mu (Debye): 3.7131
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1020.7727
Zero-point vibrational energy (Hartree): 0.122838
Internal energy at 0 K (Hartree): -437.792778
Internal energy at 298.15 K (Hartree): -437.78484
Enthalpy at 298.15 K (Hartree): -437.783896
Free energy at 298.15 K (Hartree): -437.825091
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1567.025514944
Atomization energy at 298.15 K (kcal/mol): -1576.26495746
Atomization enthalpy at 298.15 K (kcal/mol): -1585.154877463
Atomization free energy at 298.15 K (kcal/mol): -1457.539627151