Molecule SMILES: C1CCC(CC1)(CO)O
Rotational constants A, B, C (GHz): 2.96631, 1.16929, 1.03746
Dipole moment mu (Debye): 2.1695
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1272.3759
Zero-point vibrational energy (Hartree): 0.207014
Internal energy at 0 K (Hartree): -425.450532
Internal energy at 298.15 K (Hartree): -425.441273
Enthalpy at 298.15 K (Hartree): -425.440328
Free energy at 298.15 K (Hartree): -425.483852
Heat capacity at 298.15 K (cal/mol K): 36.741
Atomization energy at 0 K (kcal/mol): -2127.3483813321
Atomization energy at 298.15 K (kcal/mol): -2141.979381176
Atomization enthalpy at 298.15 K (kcal/mol): -2155.019645705
Atomization free energy at 298.15 K (kcal/mol): -1972.004135819