Molecule SMILES: CC1CC(C)OCCO1
Rotational constants A, B, C (GHz): 2.3019, 1.4034, 0.97232
Dipole moment mu (Debye): 0.8013
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1303.241
Zero-point vibrational energy (Hartree): 0.205881
Internal energy at 0 K (Hartree): -425.431829
Internal energy at 298.15 K (Hartree): -425.422488
Enthalpy at 298.15 K (Hartree): -425.421544
Free energy at 298.15 K (Hartree): -425.465505
Heat capacity at 298.15 K (cal/mol K): 36.188
Atomization energy at 0 K (kcal/mol): -2115.6120805051
Atomization energy at 298.15 K (kcal/mol): -2130.1916246111
Atomization enthalpy at 298.15 K (kcal/mol): -2143.232516649
Atomization free energy at 298.15 K (kcal/mol): -1960.4912281961