Molecule SMILES: CCOC1(C)CCC1O
Rotational constants A, B, C (GHz): 2.19532, 1.16293, 1.07898
Dipole moment mu (Debye): 2.5279
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1336.9599
Zero-point vibrational energy (Hartree): 0.203592
Internal energy at 0 K (Hartree): -425.417249
Internal energy at 298.15 K (Hartree): -425.40691
Enthalpy at 298.15 K (Hartree): -425.405966
Free energy at 298.15 K (Hartree): -425.452729
Heat capacity at 298.15 K (cal/mol K): 38.673
Atomization energy at 0 K (kcal/mol): -2106.4629992851
Atomization energy at 298.15 K (kcal/mol): -2120.4162894091
Atomization enthalpy at 298.15 K (kcal/mol): -2133.457181447
Atomization free energy at 298.15 K (kcal/mol): -1952.4741732121