Molecule SMILES: CCC1COCC(O)C1
Rotational constants A, B, C (GHz): 3.01306, 0.99385, 0.79149
Dipole moment mu (Debye): 0.3749
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1502.2733
Zero-point vibrational energy (Hartree): 0.206355
Internal energy at 0 K (Hartree): -425.438395
Internal energy at 298.15 K (Hartree): -425.428815
Enthalpy at 298.15 K (Hartree): -425.427871
Free energy at 298.15 K (Hartree): -425.472719
Heat capacity at 298.15 K (cal/mol K): 36.473
Atomization energy at 0 K (kcal/mol): -2119.7323045991
Atomization energy at 298.15 K (kcal/mol): -2134.161874054
Atomization enthalpy at 298.15 K (kcal/mol): -2147.202766092
Atomization free energy at 298.15 K (kcal/mol): -1965.018078122