Molecule SMILES: CC(=O)C1C2CC=CC12
Rotational constants A, B, C (GHz): 3.05321, 1.3712, 1.26667
Dipole moment mu (Debye): 2.3787
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1095.582
Zero-point vibrational energy (Hartree): 0.159262
Internal energy at 0 K (Hartree): -385.908797
Internal energy at 298.15 K (Hartree): -385.900507
Enthalpy at 298.15 K (Hartree): -385.899563
Free energy at 298.15 K (Hartree): -385.941998
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1924.765885808
Atomization energy at 298.15 K (kcal/mol): -1936.451358406
Atomization enthalpy at 298.15 K (kcal/mol): -1947.120266424
Atomization free energy at 298.15 K (kcal/mol): -1796.34491394