Molecule SMILES: CC1(C)COC1C1CC1
Rotational constants A, B, C (GHz): 2.57969, 1.19075, 1.03187
Dipole moment mu (Debye): 1.7159
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1314.5292
Zero-point vibrational energy (Hartree): 0.204701
Internal energy at 0 K (Hartree): -388.266733
Internal energy at 298.15 K (Hartree): -388.257067
Enthalpy at 298.15 K (Hartree): -388.256122
Free energy at 298.15 K (Hartree): -388.301411
Heat capacity at 298.15 K (cal/mol K): 36.669
Atomization energy at 0 K (kcal/mol): -2148.688707404
Atomization energy at 298.15 K (kcal/mol): -2163.0649385941
Atomization enthalpy at 298.15 K (kcal/mol): -2176.105203123
Atomization free energy at 298.15 K (kcal/mol): -1994.452642785