Molecule SMILES: OCC12CC(C1)C=CC2
Rotational constants A, B, C (GHz): 3.12546, 1.37422, 1.18527
Dipole moment mu (Debye): 1.4609
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1120.26
Zero-point vibrational energy (Hartree): 0.184344
Internal energy at 0 K (Hartree): -387.083908
Internal energy at 298.15 K (Hartree): -387.075857
Enthalpy at 298.15 K (Hartree): -387.074913
Free energy at 298.15 K (Hartree): -387.116112
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -2034.3069943931
Atomization energy at 298.15 K (kcal/mol): -2047.9195471301
Atomization enthalpy at 298.15 K (kcal/mol): -2059.774447158
Atomization free energy at 298.15 K (kcal/mol): -1891.88943428