Molecule SMILES: CC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.40842, 3.2297, 1.99012
Dipole moment mu (Debye): 3.1588
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 679.7664
Zero-point vibrational energy (Hartree): 0.125066
Internal energy at 0 K (Hartree): -308.512092
Internal energy at 298.15 K (Hartree): -308.505571
Enthalpy at 298.15 K (Hartree): -308.504627
Free energy at 298.15 K (Hartree): -308.542332
Heat capacity at 298.15 K (cal/mol K): 24.479
Atomization energy at 0 K (kcal/mol): -1483.868649773
Atomization energy at 298.15 K (kcal/mol): -1493.108719798
Atomization enthalpy at 298.15 K (kcal/mol): -1501.406898814
Atomization free energy at 298.15 K (kcal/mol): -1385.214822338