Molecule SMILES: CC1CC=C2COCC12
Rotational constants A, B, C (GHz): 2.82798, 1.51093, 1.12937
Dipole moment mu (Debye): 1.5632
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1136.6136
Zero-point vibrational energy (Hartree): 0.184904
Internal energy at 0 K (Hartree): -387.10301
Internal energy at 298.15 K (Hartree): -387.095032
Enthalpy at 298.15 K (Hartree): -387.094088
Free energy at 298.15 K (Hartree): -387.135434
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -2046.293671311
Atomization energy at 298.15 K (kcal/mol): -2059.9520322051
Atomization enthalpy at 298.15 K (kcal/mol): -2071.806932233
Atomization free energy at 298.15 K (kcal/mol): -1904.014163178