Molecule SMILES: CN1C2C(O)C1C2C=O
Rotational constants A, B, C (GHz): 3.25388, 1.24946, 1.05605
Dipole moment mu (Debye): 1.7071
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1149.8397
Zero-point vibrational energy (Hartree): 0.145718
Internal energy at 0 K (Hartree): -439.00235
Internal energy at 298.15 K (Hartree): -438.993893
Enthalpy at 298.15 K (Hartree): -438.992949
Free energy at 298.15 K (Hartree): -439.035621
Heat capacity at 298.15 K (cal/mol K): 31.843
Atomization energy at 0 K (kcal/mol): -1698.191211178
Atomization energy at 298.15 K (kcal/mol): -1708.882082011
Atomization enthalpy at 298.15 K (kcal/mol): -1718.957994024
Atomization free energy at 298.15 K (kcal/mol): -1575.935515235