Molecule SMILES: CC1CC2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.25105, 1.9125, 1.26666
Dipole moment mu (Debye): 3.4708
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1039.7406
Zero-point vibrational energy (Hartree): 0.160566
Internal energy at 0 K (Hartree): -385.919864
Internal energy at 298.15 K (Hartree): -385.911977
Enthalpy at 298.15 K (Hartree): -385.911033
Free energy at 298.15 K (Hartree): -385.952643
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1931.7105279111
Atomization energy at 298.15 K (kcal/mol): -1943.6488866361
Atomization enthalpy at 298.15 K (kcal/mol): -1954.317794654
Atomization free energy at 298.15 K (kcal/mol): -1803.0247472451