Molecule SMILES: CC1OC1C1CC1(C)O
Rotational constants A, B, C (GHz): 3.11302, 0.95402, 0.88158
Dipole moment mu (Debye): 2.4817
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1434.2311
Zero-point vibrational energy (Hartree): 0.179512
Internal energy at 0 K (Hartree): -424.194447
Internal energy at 298.15 K (Hartree): -424.184455
Enthalpy at 298.15 K (Hartree): -424.183511
Free energy at 298.15 K (Hartree): -424.229748
Heat capacity at 298.15 K (cal/mol K): 37.253
Atomization energy at 0 K (kcal/mol): -1966.9953589811
Atomization energy at 298.15 K (kcal/mol): -1979.3892892401
Atomization enthalpy at 298.15 K (kcal/mol): -1991.244189268
Atomization free energy at 298.15 K (kcal/mol): -1826.2651705691