Molecule SMILES: OC1CC1(CC#N)C=O
Rotational constants A, B, C (GHz): 2.05338, 1.34574, 0.958
Dipole moment mu (Debye): 3.9516
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1219.2586
Zero-point vibrational energy (Hartree): 0.121715
Internal energy at 0 K (Hartree): -437.89076
Internal energy at 298.15 K (Hartree): -437.881438
Enthalpy at 298.15 K (Hartree): -437.880494
Free energy at 298.15 K (Hartree): -437.925764
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1628.5101017821
Atomization energy at 298.15 K (kcal/mol): -1636.881071842
Atomization enthalpy at 298.15 K (kcal/mol): -1645.770991845
Atomization free energy at 298.15 K (kcal/mol): -1520.7128407081