Molecule SMILES: COC(C(C)C)C1CC1
Rotational constants A, B, C (GHz): 2.09785, 1.29452, 0.96508
Dipole moment mu (Debye): 1.043
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1387.4699
Zero-point vibrational energy (Hartree): 0.226773
Internal energy at 0 K (Hartree): -389.47306
Internal energy at 298.15 K (Hartree): -389.46202
Enthalpy at 298.15 K (Hartree): -389.461075
Free energy at 298.15 K (Hartree): -389.509241
Heat capacity at 298.15 K (cal/mol K): 40.498
Atomization energy at 0 K (kcal/mol): -2277.818136933
Atomization energy at 298.15 K (kcal/mol): -2293.109276245
Atomization enthalpy at 298.15 K (kcal/mol): -2307.335532784
Atomization free energy at 298.15 K (kcal/mol): -2111.154256569