Molecule SMILES: CC1(CCC1=O)C=O
Rotational constants A, B, C (GHz): 2.60713, 1.90813, 1.69396
Dipole moment mu (Debye): 2.2023
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 872.2159
Zero-point vibrational energy (Hartree): 0.127885
Internal energy at 0 K (Hartree): -383.76341
Internal energy at 298.15 K (Hartree): -383.755101
Enthalpy at 298.15 K (Hartree): -383.754156
Free energy at 298.15 K (Hartree): -383.796431
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1601.0490529241
Atomization energy at 298.15 K (kcal/mol): -1610.0556896011
Atomization enthalpy at 298.15 K (kcal/mol): -1618.945609604
Atomization free energy at 298.15 K (kcal/mol): -1494.757185941