Molecule SMILES: CCc1cc(oc1)C=O
Rotational constants A, B, C (GHz): 5.04925, 0.85279, 0.76729
Dipole moment mu (Debye): 4.5265
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1476.915
Zero-point vibrational energy (Hartree): 0.135669
Internal energy at 0 K (Hartree): -421.875359
Internal energy at 298.15 K (Hartree): -421.866815
Enthalpy at 298.15 K (Hartree): -421.865871
Free energy at 298.15 K (Hartree): -421.909413
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1767.4500070171
Atomization energy at 298.15 K (kcal/mol): -1777.198359332
Atomization enthalpy at 298.15 K (kcal/mol): -1786.6812753401
Atomization free energy at 298.15 K (kcal/mol): -1652.679238426