Molecule SMILES: CC(C1CC1)C1COC1
Rotational constants A, B, C (GHz): 2.84142, 1.05636, 0.82565
Dipole moment mu (Debye): 2.019
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1448.5193
Zero-point vibrational energy (Hartree): 0.205521
Internal energy at 0 K (Hartree): -388.256359
Internal energy at 298.15 K (Hartree): -388.246785
Enthalpy at 298.15 K (Hartree): -388.24584
Free energy at 298.15 K (Hartree): -388.291323
Heat capacity at 298.15 K (cal/mol K): 35.541
Atomization energy at 0 K (kcal/mol): -2142.178929038
Atomization energy at 298.15 K (kcal/mol): -2156.6128910561
Atomization enthalpy at 298.15 K (kcal/mol): -2169.653155585
Atomization free energy at 298.15 K (kcal/mol): -1988.122331993