Molecule SMILES: CCCOCC1NC1C
Rotational constants A, B, C (GHz): 5.45468, 0.53203, 0.50947
Dipole moment mu (Debye): 1.2879
Isotropic polarizability alpha (Bohr^3): 88.36
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 2278.8501
Zero-point vibrational energy (Hartree): 0.215684
Internal energy at 0 K (Hartree): -405.52082
Internal energy at 298.15 K (Hartree): -405.509746
Enthalpy at 298.15 K (Hartree): -405.508802
Free energy at 298.15 K (Hartree): -405.558431
Heat capacity at 298.15 K (cal/mol K): 38.964
Atomization energy at 0 K (kcal/mol): -2159.1837954291
Atomization energy at 298.15 K (kcal/mol): -2173.564419182
Atomization enthalpy at 298.15 K (kcal/mol): -2187.198307225
Atomization free energy at 298.15 K (kcal/mol): -1999.794626902