Molecule SMILES: CC1(CCC(=O)C1)C=O
Rotational constants A, B, C (GHz): 2.90369, 1.11005, 1.09387
Dipole moment mu (Debye): 2.1802
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1207.112
Zero-point vibrational energy (Hartree): 0.157407
Internal energy at 0 K (Hartree): -423.075537
Internal energy at 298.15 K (Hartree): -423.066474
Enthalpy at 298.15 K (Hartree): -423.06553
Free energy at 298.15 K (Hartree): -423.109898
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -1892.7208837051
Atomization energy at 298.15 K (kcal/mol): -1903.9206643371
Atomization enthalpy at 298.15 K (kcal/mol): -1914.5895723551
Atomization free energy at 298.15 K (kcal/mol): -1764.771798605