Molecule SMILES: CN1C2C(O)C2C1C=O
Rotational constants A, B, C (GHz): 2.26434, 1.48049, 1.2846
Dipole moment mu (Debye): 4.1994
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1078.8167
Zero-point vibrational energy (Hartree): 0.145923
Internal energy at 0 K (Hartree): -439.025703
Internal energy at 298.15 K (Hartree): -439.016852
Enthalpy at 298.15 K (Hartree): -439.015908
Free energy at 298.15 K (Hartree): -439.059466
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1712.8454288551
Atomization energy at 298.15 K (kcal/mol): -1723.289061142
Atomization enthalpy at 298.15 K (kcal/mol): -1733.364973155
Atomization free energy at 298.15 K (kcal/mol): -1590.89846734