Molecule SMILES: CC12COC(C)(C1)C=C2
Rotational constants A, B, C (GHz): 3.13264, 1.48552, 1.38537
Dipole moment mu (Debye): 1.4106
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1061.1912
Zero-point vibrational energy (Hartree): 0.182801
Internal energy at 0 K (Hartree): -387.103504
Internal energy at 298.15 K (Hartree): -387.095341
Enthalpy at 298.15 K (Hartree): -387.094397
Free energy at 298.15 K (Hartree): -387.135271
Heat capacity at 298.15 K (cal/mol K): 33.618
Atomization energy at 0 K (kcal/mol): -2046.603660757
Atomization energy at 298.15 K (kcal/mol): -2060.145932486
Atomization enthalpy at 298.15 K (kcal/mol): -2072.000832514
Atomization free energy at 298.15 K (kcal/mol): -1903.911879211