Molecule SMILES: COC1(CCC1)C1CO1
Rotational constants A, B, C (GHz): 2.32052, 1.49196, 1.11232
Dipole moment mu (Debye): 1.6106
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1183.1797
Zero-point vibrational energy (Hartree): 0.180978
Internal energy at 0 K (Hartree): -424.177151
Internal energy at 298.15 K (Hartree): -424.1678
Enthalpy at 298.15 K (Hartree): -424.166856
Free energy at 298.15 K (Hartree): -424.211876
Heat capacity at 298.15 K (cal/mol K): 34.555
Atomization energy at 0 K (kcal/mol): -1956.1419633171
Atomization energy at 298.15 K (kcal/mol): -1968.938126845
Atomization enthalpy at 298.15 K (kcal/mol): -1980.793026873
Atomization free energy at 298.15 K (kcal/mol): -1815.050329721