Molecule SMILES: Cc1cccc(c1)C=O
Rotational constants A, B, C (GHz): 3.589, 1.12495, 0.86105
Dipole moment mu (Debye): 3.624
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1303.8478
Zero-point vibrational energy (Hartree): 0.136841
Internal energy at 0 K (Hartree): -384.781389
Internal energy at 298.15 K (Hartree): -384.773197
Enthalpy at 298.15 K (Hartree): -384.772253
Free energy at 298.15 K (Hartree): -384.815299
Heat capacity at 298.15 K (cal/mol K): 29.978
Atomization energy at 0 K (kcal/mol): -1845.15883905
Atomization energy at 298.15 K (kcal/mol): -1855.1287020421
Atomization enthalpy at 298.15 K (kcal/mol): -1864.61161805
Atomization free energy at 298.15 K (kcal/mol): -1730.553732835