Molecule SMILES: CC1(CCCOC1)C
Rotational constants A, B, C (GHz): 3.08822, 1.74233, 1.53974
Dipole moment mu (Debye): 1.2611
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 974.3609
Zero-point vibrational energy (Hartree): 0.201471
Internal energy at 0 K (Hartree): -350.225965
Internal energy at 298.15 K (Hartree): -350.21774
Enthalpy at 298.15 K (Hartree): -350.216795
Free energy at 298.15 K (Hartree): -350.257694
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -2026.95447144
Atomization energy at 298.15 K (kcal/mol): -2041.3457628461
Atomization enthalpy at 298.15 K (kcal/mol): -2053.793658879
Atomization free energy at 298.15 K (kcal/mol): -1879.9950011851