Molecule SMILES: CC1CCOCCC1O
Rotational constants A, B, C (GHz): 2.27741, 1.40934, 1.02548
Dipole moment mu (Debye): 1.4966
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1257.4247
Zero-point vibrational energy (Hartree): 0.206837
Internal energy at 0 K (Hartree): -425.429165
Internal energy at 298.15 K (Hartree): -425.419837
Enthalpy at 298.15 K (Hartree): -425.418893
Free energy at 298.15 K (Hartree): -425.463009
Heat capacity at 298.15 K (cal/mol K): 36.187
Atomization energy at 0 K (kcal/mol): -2113.9403965291
Atomization energy at 298.15 K (kcal/mol): -2128.528098252
Atomization enthalpy at 298.15 K (kcal/mol): -2141.5689902901
Atomization free energy at 298.15 K (kcal/mol): -1958.924965732