Molecule SMILES: CCC1OC(C)CC1C
Rotational constants A, B, C (GHz): 1.81504, 1.4757, 0.93172
Dipole moment mu (Debye): 1.4699
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1406.0828
Zero-point vibrational energy (Hartree): 0.228507
Internal energy at 0 K (Hartree): -389.518887
Internal energy at 298.15 K (Hartree): -389.508586
Enthalpy at 298.15 K (Hartree): -389.507641
Free energy at 298.15 K (Hartree): -389.554287
Heat capacity at 298.15 K (cal/mol K): 38.849
Atomization energy at 0 K (kcal/mol): -2306.5749918761
Atomization energy at 298.15 K (kcal/mol): -2322.329860339
Atomization enthalpy at 298.15 K (kcal/mol): -2336.556116878
Atomization free energy at 298.15 K (kcal/mol): -2139.421026983