Molecule SMILES: CCOCCC1CN1C
Rotational constants A, B, C (GHz): 4.47875, 0.58332, 0.55253
Dipole moment mu (Debye): 0.7286
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 2109.8962
Zero-point vibrational energy (Hartree): 0.215327
Internal energy at 0 K (Hartree): -405.509937
Internal energy at 298.15 K (Hartree): -405.49902
Enthalpy at 298.15 K (Hartree): -405.498076
Free energy at 298.15 K (Hartree): -405.54715
Heat capacity at 298.15 K (cal/mol K): 38.753
Atomization energy at 0 K (kcal/mol): -2152.354614982
Atomization energy at 298.15 K (kcal/mol): -2166.833757648
Atomization enthalpy at 298.15 K (kcal/mol): -2180.467645691
Atomization free energy at 298.15 K (kcal/mol): -1992.715697873