Molecule SMILES: CN1C(C=O)C1(C)C=O
Rotational constants A, B, C (GHz): 2.70234, 1.18533, 1.08823
Dipole moment mu (Debye): 1.7805
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1188.7639
Zero-point vibrational energy (Hartree): 0.14371
Internal energy at 0 K (Hartree): -439.07353
Internal energy at 298.15 K (Hartree): -439.063687
Enthalpy at 298.15 K (Hartree): -439.062743
Free energy at 298.15 K (Hartree): -439.10819
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1742.8573017981
Atomization energy at 298.15 K (kcal/mol): -1752.678445157
Atomization enthalpy at 298.15 K (kcal/mol): -1762.75435717
Atomization free energy at 298.15 K (kcal/mol): -1621.473215856