Molecule SMILES: CCC1OC1(CC)CO
Rotational constants A, B, C (GHz): 2.62639, 0.99218, 0.83494
Dipole moment mu (Debye): 2.224
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1515.0874
Zero-point vibrational energy (Hartree): 0.203461
Internal energy at 0 K (Hartree): -425.415342
Internal energy at 298.15 K (Hartree): -425.404479
Enthalpy at 298.15 K (Hartree): -425.403535
Free energy at 298.15 K (Hartree): -425.451973
Heat capacity at 298.15 K (cal/mol K): 39.247
Atomization energy at 0 K (kcal/mol): -2105.2663396221
Atomization energy at 298.15 K (kcal/mol): -2118.89081503
Atomization enthalpy at 298.15 K (kcal/mol): -2131.931707068
Atomization free energy at 298.15 K (kcal/mol): -1951.999776408