Molecule SMILES: CC1=CC2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.3412, 1.70823, 1.19828
Dipole moment mu (Debye): 2.6733
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1083.3425
Zero-point vibrational energy (Hartree): 0.158858
Internal energy at 0 K (Hartree): -385.872829
Internal energy at 298.15 K (Hartree): -385.864605
Enthalpy at 298.15 K (Hartree): -385.863661
Free energy at 298.15 K (Hartree): -385.905736
Heat capacity at 298.15 K (cal/mol K): 31.632
Atomization energy at 0 K (kcal/mol): -1902.1956420961
Atomization energy at 298.15 K (kcal/mol): -1913.9225302881
Atomization enthalpy at 298.15 K (kcal/mol): -1924.591438306
Atomization free energy at 298.15 K (kcal/mol): -1773.5901825821