Molecule SMILES: CC1CCC1C1COC1
Rotational constants A, B, C (GHz): 2.89249, 1.13775, 0.89219
Dipole moment mu (Debye): 2.0401
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1368.3526
Zero-point vibrational energy (Hartree): 0.206352
Internal energy at 0 K (Hartree): -388.258731
Internal energy at 298.15 K (Hartree): -388.24947
Enthalpy at 298.15 K (Hartree): -388.248526
Free energy at 298.15 K (Hartree): -388.293576
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -2143.6673803861
Atomization energy at 298.15 K (kcal/mol): -2158.2977527211
Atomization enthalpy at 298.15 K (kcal/mol): -2171.338644759
Atomization free energy at 298.15 K (kcal/mol): -1989.53610977