Molecule SMILES: CC1OC2CC2(C)C1C
Rotational constants A, B, C (GHz): 2.32991, 1.61096, 1.20289
Dipole moment mu (Debye): 1.4443
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1161.9302
Zero-point vibrational energy (Hartree): 0.205263
Internal energy at 0 K (Hartree): -388.290854
Internal energy at 298.15 K (Hartree): -388.281471
Enthalpy at 298.15 K (Hartree): -388.280526
Free energy at 298.15 K (Hartree): -388.324317
Heat capacity at 298.15 K (cal/mol K): 36.779
Atomization energy at 0 K (kcal/mol): -2163.8248519931
Atomization energy at 298.15 K (kcal/mol): -2178.37866823
Atomization enthalpy at 298.15 K (kcal/mol): -2191.418932759
Atomization free energy at 298.15 K (kcal/mol): -2008.826363939