Molecule SMILES: CCC1(COCOC1)C
Rotational constants A, B, C (GHz): 2.94186, 1.17206, 1.07018
Dipole moment mu (Debye): 1.8196
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1268.4611
Zero-point vibrational energy (Hartree): 0.20652
Internal energy at 0 K (Hartree): -425.435578
Internal energy at 298.15 K (Hartree): -425.426294
Enthalpy at 298.15 K (Hartree): -425.42535
Free energy at 298.15 K (Hartree): -425.469154
Heat capacity at 298.15 K (cal/mol K): 35.941
Atomization energy at 0 K (kcal/mol): -2117.9646117461
Atomization energy at 298.15 K (kcal/mol): -2132.5799238651
Atomization enthalpy at 298.15 K (kcal/mol): -2145.620815903
Atomization free energy at 298.15 K (kcal/mol): -1962.7810085371