Molecule SMILES: O=CC1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.40675, 1.52306, 1.13055
Dipole moment mu (Debye): 3.3626
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1093.1904
Zero-point vibrational energy (Hartree): 0.134803
Internal energy at 0 K (Hartree): -421.786862
Internal energy at 298.15 K (Hartree): -421.778739
Enthalpy at 298.15 K (Hartree): -421.777795
Free energy at 298.15 K (Hartree): -421.820271
Heat capacity at 298.15 K (cal/mol K): 29.7
Atomization energy at 0 K (kcal/mol): -1711.9173430441
Atomization energy at 298.15 K (kcal/mol): -1721.929876648
Atomization enthalpy at 298.15 K (kcal/mol): -1731.412792656
Atomization free energy at 298.15 K (kcal/mol): -1596.741831148