Molecule SMILES: CCC1CCC(O)CO1
Rotational constants A, B, C (GHz): 3.11424, 1.05691, 0.93523
Dipole moment mu (Debye): 1.8115
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1378.2459
Zero-point vibrational energy (Hartree): 0.206705
Internal energy at 0 K (Hartree): -425.446076
Internal energy at 298.15 K (Hartree): -425.436767
Enthalpy at 298.15 K (Hartree): -425.435823
Free energy at 298.15 K (Hartree): -425.479994
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -2124.5522012281
Atomization energy at 298.15 K (kcal/mol): -2139.1518256221
Atomization enthalpy at 298.15 K (kcal/mol): -2152.1927176601
Atomization free energy at 298.15 K (kcal/mol): -1969.583206097