Molecule SMILES: CC1CC=C2CCC2O1
Rotational constants A, B, C (GHz): 2.72869, 1.52204, 1.27422
Dipole moment mu (Debye): 1.1117
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1098.5899
Zero-point vibrational energy (Hartree): 0.183731
Internal energy at 0 K (Hartree): -387.08379
Internal energy at 298.15 K (Hartree): -387.075609
Enthalpy at 298.15 K (Hartree): -387.074665
Free energy at 298.15 K (Hartree): -387.116292
Heat capacity at 298.15 K (cal/mol K): 32.567
Atomization energy at 0 K (kcal/mol): -2034.2329483311
Atomization energy at 298.15 K (kcal/mol): -2047.7639248981
Atomization enthalpy at 298.15 K (kcal/mol): -2059.618824926
Atomization free energy at 298.15 K (kcal/mol): -1892.0023859001