Molecule SMILES: CCOC1CCC(O)C1
Rotational constants A, B, C (GHz): 3.6411, 0.81543, 0.76556
Dipole moment mu (Debye): 2.1484
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1618.8692
Zero-point vibrational energy (Hartree): 0.205461
Internal energy at 0 K (Hartree): -425.43518
Internal energy at 298.15 K (Hartree): -425.425276
Enthalpy at 298.15 K (Hartree): -425.424331
Free energy at 298.15 K (Hartree): -425.471076
Heat capacity at 298.15 K (cal/mol K): 36.68
Atomization energy at 0 K (kcal/mol): -2117.7148631641
Atomization energy at 298.15 K (kcal/mol): -2131.9411197031
Atomization enthalpy at 298.15 K (kcal/mol): -2144.981384232
Atomization free energy at 298.15 K (kcal/mol): -1963.987080835