Molecule SMILES: COC1(C)C2CC(O)C12
Rotational constants A, B, C (GHz): 2.37658, 1.49137, 1.26517
Dipole moment mu (Debye): 2.9086
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1127.2579
Zero-point vibrational energy (Hartree): 0.181531
Internal energy at 0 K (Hartree): -424.18912
Internal energy at 298.15 K (Hartree): -424.179938
Enthalpy at 298.15 K (Hartree): -424.178994
Free energy at 298.15 K (Hartree): -424.222487
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1963.6526185381
Atomization energy at 298.15 K (kcal/mol): -1976.5548310871
Atomization enthalpy at 298.15 K (kcal/mol): -1988.409731115
Atomization free energy at 298.15 K (kcal/mol): -1821.7088277201