Molecule SMILES: CC1COCCC1(C)O
Rotational constants A, B, C (GHz): 2.11499, 1.58806, 1.16748
Dipole moment mu (Debye): 1.8948
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1176.4133
Zero-point vibrational energy (Hartree): 0.205841
Internal energy at 0 K (Hartree): -425.441855
Internal energy at 298.15 K (Hartree): -425.432447
Enthalpy at 298.15 K (Hartree): -425.431503
Free energy at 298.15 K (Hartree): -425.474993
Heat capacity at 298.15 K (cal/mol K): 37.4
Atomization energy at 0 K (kcal/mol): -2121.903485739
Atomization energy at 298.15 K (kcal/mol): -2136.4409867421
Atomization enthalpy at 298.15 K (kcal/mol): -2149.48187878
Atomization free energy at 298.15 K (kcal/mol): -1966.445033588