Molecule SMILES: CC1CC2COCC2=C1
Rotational constants A, B, C (GHz): 3.8712, 1.14813, 0.96676
Dipole moment mu (Debye): 1.5742
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1273.701
Zero-point vibrational energy (Hartree): 0.184588
Internal energy at 0 K (Hartree): -387.106129
Internal energy at 298.15 K (Hartree): -387.09802
Enthalpy at 298.15 K (Hartree): -387.097076
Free energy at 298.15 K (Hartree): -387.138796
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -2048.2508718821
Atomization energy at 298.15 K (kcal/mol): -2061.8270290971
Atomization enthalpy at 298.15 K (kcal/mol): -2073.681929125
Atomization free energy at 298.15 K (kcal/mol): -1906.1238484361