Molecule SMILES: OC1C2C(=O)C1C21CN1
Rotational constants A, B, C (GHz): 2.84711, 1.54707, 1.16367
Dipole moment mu (Debye): 4.7635
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1041.8245
Zero-point vibrational energy (Hartree): 0.123818
Internal energy at 0 K (Hartree): -437.804917
Internal energy at 298.15 K (Hartree): -437.797274
Enthalpy at 298.15 K (Hartree): -437.79633
Free energy at 298.15 K (Hartree): -437.836836
Heat capacity at 298.15 K (cal/mol K): 29.852
Atomization energy at 0 K (kcal/mol): -1574.6428466951
Atomization energy at 298.15 K (kcal/mol): -1584.067404366
Atomization enthalpy at 298.15 K (kcal/mol): -1592.957324369
Atomization free energy at 298.15 K (kcal/mol): -1464.909720356