Molecule SMILES: COC1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.99237, 1.19814, 1.12765
Dipole moment mu (Debye): 1.2569
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1183.6178
Zero-point vibrational energy (Hartree): 0.18288
Internal energy at 0 K (Hartree): -386.957101
Internal energy at 298.15 K (Hartree): -386.949131
Enthalpy at 298.15 K (Hartree): -386.948187
Free energy at 298.15 K (Hartree): -386.989421
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -1954.7344606301
Atomization energy at 298.15 K (kcal/mol): -1968.3978415961
Atomization enthalpy at 298.15 K (kcal/mol): -1980.252741624
Atomization free energy at 298.15 K (kcal/mol): -1812.3896915611