Molecule SMILES: CN1C2C1C1(CO1)C2=O
Rotational constants A, B, C (GHz): 2.84741, 1.44016, 1.08578
Dipole moment mu (Debye): 4.3298
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1116.3476
Zero-point vibrational energy (Hartree): 0.122321
Internal energy at 0 K (Hartree): -437.813124
Internal energy at 298.15 K (Hartree): -437.805142
Enthalpy at 298.15 K (Hartree): -437.804198
Free energy at 298.15 K (Hartree): -437.845617
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1579.7928130581
Atomization energy at 298.15 K (kcal/mol): -1589.004645178
Atomization enthalpy at 298.15 K (kcal/mol): -1597.894565181
Atomization free energy at 298.15 K (kcal/mol): -1470.419876885