Molecule SMILES: CC1=CC2(CC2)CC1=O
Rotational constants A, B, C (GHz): 3.18319, 1.23414, 0.96801
Dipole moment mu (Debye): 3.3965
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1250.7043
Zero-point vibrational energy (Hartree): 0.158862
Internal energy at 0 K (Hartree): -385.92788
Internal energy at 298.15 K (Hartree): -385.919267
Enthalpy at 298.15 K (Hartree): -385.918322
Free energy at 298.15 K (Hartree): -385.961364
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1936.7406400551
Atomization energy at 298.15 K (kcal/mol): -1948.2234272461
Atomization enthalpy at 298.15 K (kcal/mol): -1958.891707755
Atomization free energy at 298.15 K (kcal/mol): -1808.4972532341