Molecule SMILES: CC1CC2OC3CC2C13
Rotational constants A, B, C (GHz): 3.03381, 1.69125, 1.54997
Dipole moment mu (Debye): 1.5539
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 978.018
Zero-point vibrational energy (Hartree): 0.185976
Internal energy at 0 K (Hartree): -387.087186
Internal energy at 298.15 K (Hartree): -387.080192
Enthalpy at 298.15 K (Hartree): -387.079248
Free energy at 298.15 K (Hartree): -387.118185
Heat capacity at 298.15 K (cal/mol K): 29.668
Atomization energy at 0 K (kcal/mol): -2036.363968895
Atomization energy at 298.15 K (kcal/mol): -2050.6397986451
Atomization enthalpy at 298.15 K (kcal/mol): -2062.494698673
Atomization free energy at 298.15 K (kcal/mol): -1893.190260437