Molecule SMILES: COC1(C)C2CCC12O
Rotational constants A, B, C (GHz): 2.30662, 1.61401, 1.18597
Dipole moment mu (Debye): 1.0439
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1136.8323
Zero-point vibrational energy (Hartree): 0.180277
Internal energy at 0 K (Hartree): -424.185027
Internal energy at 298.15 K (Hartree): -424.175342
Enthalpy at 298.15 K (Hartree): -424.174398
Free energy at 298.15 K (Hartree): -424.218784
Heat capacity at 298.15 K (cal/mol K): 36.662
Atomization energy at 0 K (kcal/mol): -1961.0842242011
Atomization energy at 298.15 K (kcal/mol): -1973.6707997231
Atomization enthalpy at 298.15 K (kcal/mol): -1985.525699751
Atomization free energy at 298.15 K (kcal/mol): -1819.3851618931