Molecule SMILES: OC1C=CCC=CC1=O
Rotational constants A, B, C (GHz): 2.56307, 1.60598, 1.0681
Dipole moment mu (Debye): 3.9007
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1103.2476
Zero-point vibrational energy (Hartree): 0.136383
Internal energy at 0 K (Hartree): -421.851122
Internal energy at 298.15 K (Hartree): -421.84324
Enthalpy at 298.15 K (Hartree): -421.842296
Free energy at 298.15 K (Hartree): -421.883683
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1752.241071384
Atomization energy at 298.15 K (kcal/mol): -1762.4048346571
Atomization enthalpy at 298.15 K (kcal/mol): -1771.887750665
Atomization free energy at 298.15 K (kcal/mol): -1636.5334318561