Molecule SMILES: CCC1CCC(O)CC1
Rotational constants A, B, C (GHz): 3.1109, 0.95666, 0.85301
Dipole moment mu (Debye): 1.6923
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1499.7559
Zero-point vibrational energy (Hartree): 0.230318
Internal energy at 0 K (Hartree): -389.521183
Internal energy at 298.15 K (Hartree): -389.511399
Enthalpy at 298.15 K (Hartree): -389.510455
Free energy at 298.15 K (Hartree): -389.555585
Heat capacity at 298.15 K (cal/mol K): 37.994
Atomization energy at 0 K (kcal/mol): -2308.0157525401
Atomization energy at 298.15 K (kcal/mol): -2324.0950431561
Atomization enthalpy at 298.15 K (kcal/mol): -2338.321927204
Atomization free energy at 298.15 K (kcal/mol): -2140.2355336651