Molecule SMILES: CC1C2(O)CC1(C)OC2
Rotational constants A, B, C (GHz): 2.33534, 1.73971, 1.26183
Dipole moment mu (Debye): 1.2406
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1083.3615
Zero-point vibrational energy (Hartree): 0.18129
Internal energy at 0 K (Hartree): -424.213251
Internal energy at 298.15 K (Hartree): -424.204225
Enthalpy at 298.15 K (Hartree): -424.203281
Free energy at 298.15 K (Hartree): -424.246051
Heat capacity at 298.15 K (cal/mol K): 35.618
Atomization energy at 0 K (kcal/mol): -1978.7950382171
Atomization energy at 298.15 K (kcal/mol): -1991.79514217
Atomization enthalpy at 298.15 K (kcal/mol): -2003.650042198
Atomization free energy at 298.15 K (kcal/mol): -1836.4954497961