Molecule SMILES: COC1(CO)CC2CC12
Rotational constants A, B, C (GHz): 2.40762, 1.50701, 1.13507
Dipole moment mu (Debye): 2.1628
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1155.5956
Zero-point vibrational energy (Hartree): 0.181765
Internal energy at 0 K (Hartree): -424.182182
Internal energy at 298.15 K (Hartree): -424.172995
Enthalpy at 298.15 K (Hartree): -424.172051
Free energy at 298.15 K (Hartree): -424.215992
Heat capacity at 298.15 K (cal/mol K): 34.95
Atomization energy at 0 K (kcal/mol): -1959.2989610961
Atomization energy at 298.15 K (kcal/mol): -1972.1980361001
Atomization enthalpy at 298.15 K (kcal/mol): -1984.052936128
Atomization free energy at 298.15 K (kcal/mol): -1817.6331567651