Molecule SMILES: COC1CCC(C)C1O
Rotational constants A, B, C (GHz): 2.94218, 1.16063, 0.96638
Dipole moment mu (Debye): 1.9413
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1334.6349
Zero-point vibrational energy (Hartree): 0.205726
Internal energy at 0 K (Hartree): -425.435451
Internal energy at 298.15 K (Hartree): -425.425517
Enthalpy at 298.15 K (Hartree): -425.424573
Free energy at 298.15 K (Hartree): -425.470572
Heat capacity at 298.15 K (cal/mol K): 36.974
Atomization energy at 0 K (kcal/mol): -2117.8849181031
Atomization energy at 298.15 K (kcal/mol): -2132.0923493721
Atomization enthalpy at 298.15 K (kcal/mol): -2145.13324141
Atomization free energy at 298.15 K (kcal/mol): -1963.670816299