Molecule SMILES: CC1=CCC2(C1)COC2
Rotational constants A, B, C (GHz): 3.79276, 1.0593, 0.97155
Dipole moment mu (Debye): 2.1021
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1304.1089
Zero-point vibrational energy (Hartree): 0.182839
Internal energy at 0 K (Hartree): -387.088325
Internal energy at 298.15 K (Hartree): -387.079639
Enthalpy at 298.15 K (Hartree): -387.078695
Free energy at 298.15 K (Hartree): -387.122513
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -2037.0787016461
Atomization energy at 298.15 K (kcal/mol): -2050.2927861681
Atomization enthalpy at 298.15 K (kcal/mol): -2062.147686196
Atomization free energy at 298.15 K (kcal/mol): -1895.9061193891