Molecule SMILES: CC(=O)C1CC=CC1
Rotational constants A, B, C (GHz): 4.17456, 1.46604, 1.23766
Dipole moment mu (Debye): 2.5354
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1017.8303
Zero-point vibrational energy (Hartree): 0.153514
Internal energy at 0 K (Hartree): -347.840553
Internal energy at 298.15 K (Hartree): -347.832414
Enthalpy at 298.15 K (Hartree): -347.83147
Free energy at 298.15 K (Hartree): -347.874169
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1785.79021256
Atomization energy at 298.15 K (kcal/mol): -1796.681258764
Atomization enthalpy at 298.15 K (kcal/mol): -1806.757798286
Atomization free energy at 298.15 K (kcal/mol): -1666.756775332