Molecule SMILES: CCC12CC1OC2(C)C
Rotational constants A, B, C (GHz): 2.13748, 1.50473, 1.23606
Dipole moment mu (Debye): 1.7254
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1190.1396
Zero-point vibrational energy (Hartree): 0.20346
Internal energy at 0 K (Hartree): -388.266674
Internal energy at 298.15 K (Hartree): -388.256827
Enthalpy at 298.15 K (Hartree): -388.255883
Free energy at 298.15 K (Hartree): -388.300774
Heat capacity at 298.15 K (cal/mol K): 38.022
Atomization energy at 0 K (kcal/mol): -2148.6516843731
Atomization energy at 298.15 K (kcal/mol): -2162.9143364341
Atomization enthalpy at 298.15 K (kcal/mol): -2175.955228472
Atomization free energy at 298.15 K (kcal/mol): -1994.052919552