Molecule SMILES: CC12C3CC1C(C3)C2=O
Rotational constants A, B, C (GHz): 2.52103, 1.98128, 1.44585
Dipole moment mu (Debye): 3.0694
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 963.173
Zero-point vibrational energy (Hartree): 0.160989
Internal energy at 0 K (Hartree): -385.883575
Internal energy at 298.15 K (Hartree): -385.876225
Enthalpy at 298.15 K (Hartree): -385.875281
Free energy at 298.15 K (Hartree): -385.915039
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1908.9388538101
Atomization energy at 298.15 K (kcal/mol): -1921.2141848681
Atomization enthalpy at 298.15 K (kcal/mol): -1931.883092886
Atomization free energy at 298.15 K (kcal/mol): -1779.4278988091