Molecule SMILES: CCC1C=CC(O)C1=O
Rotational constants A, B, C (GHz): 3.15978, 1.14, 0.89825
Dipole moment mu (Debye): 2.475
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1318.669
Zero-point vibrational energy (Hartree): 0.158138
Internal energy at 0 K (Hartree): -423.054241
Internal energy at 298.15 K (Hartree): -423.045109
Enthalpy at 298.15 K (Hartree): -423.044164
Free energy at 298.15 K (Hartree): -423.088573
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1879.3574520411
Atomization energy at 298.15 K (kcal/mol): -1890.5139345521
Atomization enthalpy at 298.15 K (kcal/mol): -1901.1822150611
Atomization free energy at 298.15 K (kcal/mol): -1751.3901691801