Molecule SMILES: CC1CC2OCC(C)=C12
Rotational constants A, B, C (GHz): 2.24333, 1.69277, 1.05992
Dipole moment mu (Debye): 1.7739
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1191.3145
Zero-point vibrational energy (Hartree): 0.182271
Internal energy at 0 K (Hartree): -387.074042
Internal energy at 298.15 K (Hartree): -387.065185
Enthalpy at 298.15 K (Hartree): -387.064241
Free energy at 298.15 K (Hartree): -387.107347
Heat capacity at 298.15 K (cal/mol K): 33.736
Atomization energy at 0 K (kcal/mol): -2028.1159905991
Atomization energy at 298.15 K (kcal/mol): -2041.222771082
Atomization enthalpy at 298.15 K (kcal/mol): -2053.07767111
Atomization free energy at 298.15 K (kcal/mol): -1886.389317895