Molecule SMILES: CC12CCOC(O1)C=C2
Rotational constants A, B, C (GHz): 2.74016, 1.82862, 1.54629
Dipole moment mu (Debye): 2.23
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 947.6153
Zero-point vibrational energy (Hartree): 0.161064
Internal energy at 0 K (Hartree): -423.036973
Internal energy at 298.15 K (Hartree): -423.029706
Enthalpy at 298.15 K (Hartree): -423.028762
Free energy at 298.15 K (Hartree): -423.068033
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1868.5216266291
Atomization energy at 298.15 K (kcal/mol): -1880.848413425
Atomization enthalpy at 298.15 K (kcal/mol): -1891.517321443
Atomization free energy at 298.15 K (kcal/mol): -1738.50113432