Molecule SMILES: CC1C=CC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.85868, 1.49437, 1.12685
Dipole moment mu (Debye): 2.4651
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1129.6477
Zero-point vibrational energy (Hartree): 0.159169
Internal energy at 0 K (Hartree): -385.918589
Internal energy at 298.15 K (Hartree): -385.910195
Enthalpy at 298.15 K (Hartree): -385.909251
Free energy at 298.15 K (Hartree): -385.95157
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1930.9104539361
Atomization energy at 298.15 K (kcal/mol): -1942.5306655981
Atomization enthalpy at 298.15 K (kcal/mol): -1953.199573616
Atomization free energy at 298.15 K (kcal/mol): -1802.3514300881