Molecule SMILES: CC1C2OCC2C1(C)C
Rotational constants A, B, C (GHz): 2.16331, 1.63261, 1.33812
Dipole moment mu (Debye): 1.6719
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1126.3912
Zero-point vibrational energy (Hartree): 0.20507
Internal energy at 0 K (Hartree): -388.265549
Internal energy at 298.15 K (Hartree): -388.256277
Enthalpy at 298.15 K (Hartree): -388.255333
Free energy at 298.15 K (Hartree): -388.299018
Heat capacity at 298.15 K (cal/mol K): 36.256
Atomization energy at 0 K (kcal/mol): -2147.9457367481
Atomization energy at 298.15 K (kcal/mol): -2162.569206484
Atomization enthalpy at 298.15 K (kcal/mol): -2175.610098522
Atomization free energy at 298.15 K (kcal/mol): -1992.951013748