Molecule SMILES: CC1OC2CC2C1(C)O
Rotational constants A, B, C (GHz): 2.04518, 1.76046, 1.43435
Dipole moment mu (Debye): 1.8896
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1060.0304
Zero-point vibrational energy (Hartree): 0.181305
Internal energy at 0 K (Hartree): -424.21475
Internal energy at 298.15 K (Hartree): -424.205756
Enthalpy at 298.15 K (Hartree): -424.204812
Free energy at 298.15 K (Hartree): -424.247679
Heat capacity at 298.15 K (cal/mol K): 35.724
Atomization energy at 0 K (kcal/mol): -1979.7356742081
Atomization energy at 298.15 K (kcal/mol): -1992.7558584491
Atomization enthalpy at 298.15 K (kcal/mol): -2004.610758477
Atomization free energy at 298.15 K (kcal/mol): -1837.517034448