Molecule SMILES: CC1(CCC1C=O)C=O
Rotational constants A, B, C (GHz): 2.25344, 1.33732, 1.1392
Dipole moment mu (Debye): 2.4019
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1169.9036
Zero-point vibrational energy (Hartree): 0.156172
Internal energy at 0 K (Hartree): -423.036567
Internal energy at 298.15 K (Hartree): -423.027005
Enthalpy at 298.15 K (Hartree): -423.026061
Free energy at 298.15 K (Hartree): -423.07168
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1868.2668579751
Atomization energy at 298.15 K (kcal/mol): -1879.1535116161
Atomization enthalpy at 298.15 K (kcal/mol): -1889.8224196341
Atomization free energy at 298.15 K (kcal/mol): -1740.7896596431