Molecule SMILES: CC1CC=CC1C1CO1
Rotational constants A, B, C (GHz): 2.92787, 1.32808, 1.08078
Dipole moment mu (Debye): 1.7352
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1192.614
Zero-point vibrational energy (Hartree): 0.183032
Internal energy at 0 K (Hartree): -387.077576
Internal energy at 298.15 K (Hartree): -387.068996
Enthalpy at 298.15 K (Hartree): -387.068052
Free energy at 298.15 K (Hartree): -387.110991
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -2030.3336074051
Atomization energy at 298.15 K (kcal/mol): -2043.6142078811
Atomization enthalpy at 298.15 K (kcal/mol): -2055.469107909
Atomization free energy at 298.15 K (kcal/mol): -1888.6759606911