Molecule SMILES: Cc1cc(c(o1)C)C=O
Rotational constants A, B, C (GHz): 2.4994, 1.31929, 0.87287
Dipole moment mu (Debye): 3.5303
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1299.3372
Zero-point vibrational energy (Hartree): 0.134454
Internal energy at 0 K (Hartree): -421.890159
Internal energy at 298.15 K (Hartree): -421.881158
Enthalpy at 298.15 K (Hartree): -421.880214
Free energy at 298.15 K (Hartree): -421.924131
Heat capacity at 298.15 K (cal/mol K): 32.025
Atomization energy at 0 K (kcal/mol): -1776.7371402171
Atomization energy at 298.15 K (kcal/mol): -1786.1987209191
Atomization enthalpy at 298.15 K (kcal/mol): -1795.6816369271
Atomization free energy at 298.15 K (kcal/mol): -1661.914915888