Molecule SMILES: OC1(CC1CC#N)C=O
Rotational constants A, B, C (GHz): 4.79736, 0.7955, 0.76914
Dipole moment mu (Debye): 2.3715
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1441.1572
Zero-point vibrational energy (Hartree): 0.122275
Internal energy at 0 K (Hartree): -437.896699
Internal energy at 298.15 K (Hartree): -437.887717
Enthalpy at 298.15 K (Hartree): -437.886773
Free energy at 298.15 K (Hartree): -437.931189
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1632.2368777331
Atomization energy at 298.15 K (kcal/mol): -1640.8212008531
Atomization enthalpy at 298.15 K (kcal/mol): -1649.711120856
Atomization free energy at 298.15 K (kcal/mol): -1524.1170770331