Molecule SMILES: CCOCC1CN1CC
Rotational constants A, B, C (GHz): 2.40901, 0.90163, 0.75073
Dipole moment mu (Debye): 2.0163
Isotropic polarizability alpha (Bohr^3): 87.73
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1669.9187
Zero-point vibrational energy (Hartree): 0.21553
Internal energy at 0 K (Hartree): -405.512157
Internal energy at 298.15 K (Hartree): -405.501309
Enthalpy at 298.15 K (Hartree): -405.500365
Free energy at 298.15 K (Hartree): -405.548973
Heat capacity at 298.15 K (cal/mol K): 38.697
Atomization energy at 0 K (kcal/mol): -2153.7476849621
Atomization energy at 298.15 K (kcal/mol): -2168.270125749
Atomization enthalpy at 298.15 K (kcal/mol): -2181.904013792
Atomization free energy at 298.15 K (kcal/mol): -1993.85964678