Molecule SMILES: CC1=CCC2CC2OC1
Rotational constants A, B, C (GHz): 3.2463, 1.31918, 1.03166
Dipole moment mu (Debye): 1.1319
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1217.8991
Zero-point vibrational energy (Hartree): 0.183548
Internal energy at 0 K (Hartree): -387.080967
Internal energy at 298.15 K (Hartree): -387.072632
Enthalpy at 298.15 K (Hartree): -387.071687
Free energy at 298.15 K (Hartree): -387.113522
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -2032.4614904241
Atomization energy at 298.15 K (kcal/mol): -2045.8958306051
Atomization enthalpy at 298.15 K (kcal/mol): -2057.750103124
Atomization free energy at 298.15 K (kcal/mol): -1890.2641859701