Molecule SMILES: CC1(C)OC2CCC2=C1
Rotational constants A, B, C (GHz): 3.43076, 1.24253, 1.20203
Dipole moment mu (Debye): 1.2735
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1170.8338
Zero-point vibrational energy (Hartree): 0.181771
Internal energy at 0 K (Hartree): -387.074992
Internal energy at 298.15 K (Hartree): -387.066382
Enthalpy at 298.15 K (Hartree): -387.065438
Free energy at 298.15 K (Hartree): -387.107732
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -2028.7121241491
Atomization energy at 298.15 K (kcal/mol): -2041.973899355
Atomization enthalpy at 298.15 K (kcal/mol): -2053.828799383
Atomization free energy at 298.15 K (kcal/mol): -1886.63090886