Molecule SMILES: CC12CC1COC2(C)C
Rotational constants A, B, C (GHz): 2.03388, 1.83346, 1.43744
Dipole moment mu (Debye): 1.4586
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1084.8448
Zero-point vibrational energy (Hartree): 0.205023
Internal energy at 0 K (Hartree): -388.301898
Internal energy at 298.15 K (Hartree): -388.292648
Enthalpy at 298.15 K (Hartree): -388.291704
Free energy at 298.15 K (Hartree): -388.334746
Heat capacity at 298.15 K (cal/mol K): 37.006
Atomization energy at 0 K (kcal/mol): -2170.755061389
Atomization energy at 298.15 K (kcal/mol): -2185.3923363231
Atomization enthalpy at 298.15 K (kcal/mol): -2198.433228361
Atomization free energy at 298.15 K (kcal/mol): -2015.3706553001