Molecule SMILES: OC1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 4.00376, 1.46843, 1.13585
Dipole moment mu (Debye): 2.7023
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 968.1109
Zero-point vibrational energy (Hartree): 0.094123
Internal energy at 0 K (Hartree): -398.610521
Internal energy at 298.15 K (Hartree): -398.602812
Enthalpy at 298.15 K (Hartree): -398.601868
Free energy at 298.15 K (Hartree): -398.642941
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1356.8482779931
Atomization energy at 298.15 K (kcal/mol): -1363.565134329
Atomization enthalpy at 298.15 K (kcal/mol): -1370.676693826
Atomization free energy at 298.15 K (kcal/mol): -1269.92761384