Molecule SMILES: CC1=CCC2(C)OC2C1
Rotational constants A, B, C (GHz): 3.50945, 1.21876, 1.01902
Dipole moment mu (Debye): 1.7714
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1255.0772
Zero-point vibrational energy (Hartree): 0.182113
Internal energy at 0 K (Hartree): -387.108355
Internal energy at 298.15 K (Hartree): -387.099527
Enthalpy at 298.15 K (Hartree): -387.098583
Free energy at 298.15 K (Hartree): -387.141405
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -2049.6477069161
Atomization energy at 298.15 K (kcal/mol): -2062.7726851601
Atomization enthalpy at 298.15 K (kcal/mol): -2074.627585188
Atomization free energy at 298.15 K (kcal/mol): -1907.7610194171