Molecule SMILES: CC1CCC1(C)CCO
Rotational constants A, B, C (GHz): 2.7775, 0.88809, 0.83954
Dipole moment mu (Debye): 1.2745
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1557.8195
Zero-point vibrational energy (Hartree): 0.227522
Internal energy at 0 K (Hartree): -389.484175
Internal energy at 298.15 K (Hartree): -389.473439
Enthalpy at 298.15 K (Hartree): -389.472494
Free energy at 298.15 K (Hartree): -389.519765
Heat capacity at 298.15 K (cal/mol K): 40.323
Atomization energy at 0 K (kcal/mol): -2284.7928994681
Atomization energy at 298.15 K (kcal/mol): -2300.2748015161
Atomization enthalpy at 298.15 K (kcal/mol): -2314.501058055
Atomization free energy at 298.15 K (kcal/mol): -2117.7581612851