Molecule SMILES: CCCOC1CCC1O
Rotational constants A, B, C (GHz): 3.38667, 0.77531, 0.68969
Dipole moment mu (Debye): 2.4933
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1742.168
Zero-point vibrational energy (Hartree): 0.204451
Internal energy at 0 K (Hartree): -425.412086
Internal energy at 298.15 K (Hartree): -425.401808
Enthalpy at 298.15 K (Hartree): -425.400864
Free energy at 298.15 K (Hartree): -425.448369
Heat capacity at 298.15 K (cal/mol K): 37.417
Atomization energy at 0 K (kcal/mol): -2103.2231703181
Atomization energy at 298.15 K (kcal/mol): -2117.2147384911
Atomization enthalpy at 298.15 K (kcal/mol): -2130.255630529
Atomization free energy at 298.15 K (kcal/mol): -1949.738233972