Molecule SMILES: CC1OC2CC11CCC21
Rotational constants A, B, C (GHz): 2.54518, 1.80138, 1.47135
Dipole moment mu (Debye): 1.5945
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1007.7667
Zero-point vibrational energy (Hartree): 0.18417
Internal energy at 0 K (Hartree): -386.999012
Internal energy at 298.15 K (Hartree): -386.991595
Enthalpy at 298.15 K (Hartree): -386.99065
Free energy at 298.15 K (Hartree): -387.030269
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1981.033990329
Atomization energy at 298.15 K (kcal/mol): -1995.044383772
Atomization enthalpy at 298.15 K (kcal/mol): -2006.898656291
Atomization free energy at 298.15 K (kcal/mol): -1838.022179193