Molecule SMILES: CCC1CC1C1COC1
Rotational constants A, B, C (GHz): 3.71975, 0.8048, 0.72054
Dipole moment mu (Debye): 2.0259
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1655.0305
Zero-point vibrational energy (Hartree): 0.205658
Internal energy at 0 K (Hartree): -388.257324
Internal energy at 298.15 K (Hartree): -388.247609
Enthalpy at 298.15 K (Hartree): -388.246665
Free energy at 298.15 K (Hartree): -388.293066
Heat capacity at 298.15 K (cal/mol K): 35.424
Atomization energy at 0 K (kcal/mol): -2142.784475223
Atomization energy at 298.15 K (kcal/mol): -2157.1299584721
Atomization enthalpy at 298.15 K (kcal/mol): -2170.17085051
Atomization free energy at 298.15 K (kcal/mol): -1989.2160801801