Molecule SMILES: CC1CCCOCC1C
Rotational constants A, B, C (GHz): 2.19361, 1.42051, 1.01196
Dipole moment mu (Debye): 1.0988
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1310.3997
Zero-point vibrational energy (Hartree): 0.230788
Internal energy at 0 K (Hartree): -389.5025
Internal energy at 298.15 K (Hartree): -389.493102
Enthalpy at 298.15 K (Hartree): -389.492158
Free energy at 298.15 K (Hartree): -389.536104
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -2296.292001893
Atomization energy at 298.15 K (kcal/mol): -2312.6135109831
Atomization enthalpy at 298.15 K (kcal/mol): -2326.840395031
Atomization free energy at 298.15 K (kcal/mol): -2128.0110308361