Molecule SMILES: CC1CC(O)C=CCO1
Rotational constants A, B, C (GHz): 2.19551, 1.46144, 0.92913
Dipole moment mu (Debye): 1.8654
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1284.4808
Zero-point vibrational energy (Hartree): 0.182267
Internal energy at 0 K (Hartree): -424.224404
Internal energy at 298.15 K (Hartree): -424.215275
Enthalpy at 298.15 K (Hartree): -424.214331
Free energy at 298.15 K (Hartree): -424.258309
Heat capacity at 298.15 K (cal/mol K): 35.07
Atomization energy at 0 K (kcal/mol): -1985.7936460941
Atomization energy at 298.15 K (kcal/mol): -1998.7291166201
Atomization enthalpy at 298.15 K (kcal/mol): -2010.5840166481
Atomization free energy at 298.15 K (kcal/mol): -1844.187455118