Molecule SMILES: C1CC=CC(=CC1)C=O
Rotational constants A, B, C (GHz): 3.1407, 1.17098, 0.88346
Dipole moment mu (Debye): 3.937
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1305.8333
Zero-point vibrational energy (Hartree): 0.160772
Internal energy at 0 K (Hartree): -385.926174
Internal energy at 298.15 K (Hartree): -385.917971
Enthalpy at 298.15 K (Hartree): -385.917027
Free energy at 298.15 K (Hartree): -385.959492
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1935.6701097011
Atomization energy at 298.15 K (kcal/mol): -1947.4101755821
Atomization enthalpy at 298.15 K (kcal/mol): -1958.0790836
Atomization free energy at 298.15 K (kcal/mol): -1807.322556386