Molecule SMILES: CC1(C)OC2CCC=C12
Rotational constants A, B, C (GHz): 3.18819, 1.30142, 1.17831
Dipole moment mu (Debye): 1.3769
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1171.5448
Zero-point vibrational energy (Hartree): 0.182055
Internal energy at 0 K (Hartree): -387.074552
Internal energy at 298.15 K (Hartree): -387.065869
Enthalpy at 298.15 K (Hartree): -387.064924
Free energy at 298.15 K (Hartree): -387.107336
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -2028.436020189
Atomization energy at 298.15 K (kcal/mol): -2041.651987238
Atomization enthalpy at 298.15 K (kcal/mol): -2053.506259757
Atomization free energy at 298.15 K (kcal/mol): -1886.382415296