Molecule SMILES: CCC1(C)CC1COC
Rotational constants A, B, C (GHz): 3.1524, 0.76143, 0.68933
Dipole moment mu (Debye): 1.0546
Isotropic polarizability alpha (Bohr^3): 91.19
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1798.8264
Zero-point vibrational energy (Hartree): 0.226524
Internal energy at 0 K (Hartree): -389.474676
Internal energy at 298.15 K (Hartree): -389.463405
Enthalpy at 298.15 K (Hartree): -389.462461
Free energy at 298.15 K (Hartree): -389.511624
Heat capacity at 298.15 K (cal/mol K): 40.667
Atomization energy at 0 K (kcal/mol): -2278.8321914771
Atomization energy at 298.15 K (kcal/mol): -2293.9783762101
Atomization enthalpy at 298.15 K (kcal/mol): -2308.205260258
Atomization free energy at 298.15 K (kcal/mol): -2112.6496105161