Molecule SMILES: CC1CC2(C)C(C)OC12
Rotational constants A, B, C (GHz): 2.16541, 1.55578, 1.23051
Dipole moment mu (Debye): 1.6495
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1186.2649
Zero-point vibrational energy (Hartree): 0.204672
Internal energy at 0 K (Hartree): -388.27578
Internal energy at 298.15 K (Hartree): -388.266287
Enthalpy at 298.15 K (Hartree): -388.265343
Free energy at 298.15 K (Hartree): -388.309592
Heat capacity at 298.15 K (cal/mol K): 36.636
Atomization energy at 0 K (kcal/mol): -2154.3657813271
Atomization energy at 298.15 K (kcal/mol): -2168.8505715741
Atomization enthalpy at 298.15 K (kcal/mol): -2181.891463612
Atomization free energy at 298.15 K (kcal/mol): -1999.5862939141