Molecule SMILES: COC12C(C)C1OC2C
Rotational constants A, B, C (GHz): 2.03094, 1.47928, 1.27445
Dipole moment mu (Debye): 1.9994
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1168.4194
Zero-point vibrational energy (Hartree): 0.180061
Internal energy at 0 K (Hartree): -424.172998
Internal energy at 298.15 K (Hartree): -424.163263
Enthalpy at 298.15 K (Hartree): -424.162319
Free energy at 298.15 K (Hartree): -424.207296
Heat capacity at 298.15 K (cal/mol K): 36.021
Atomization energy at 0 K (kcal/mol): -1953.5359184401
Atomization energy at 298.15 K (kcal/mol): -1966.091118512
Atomization enthalpy at 298.15 K (kcal/mol): -1977.9460185401
Atomization free energy at 298.15 K (kcal/mol): -1812.176338501