Molecule SMILES: CCOCC1NC1(C)C
Rotational constants A, B, C (GHz): 4.4238, 0.63758, 0.60701
Dipole moment mu (Debye): 1.4202
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1984.31
Zero-point vibrational energy (Hartree): 0.214749
Internal energy at 0 K (Hartree): -405.526622
Internal energy at 298.15 K (Hartree): -405.515449
Enthalpy at 298.15 K (Hartree): -405.514505
Free energy at 298.15 K (Hartree): -405.563757
Heat capacity at 298.15 K (cal/mol K): 40.018
Atomization energy at 0 K (kcal/mol): -2162.824602647
Atomization energy at 298.15 K (kcal/mol): -2177.143103009
Atomization enthalpy at 298.15 K (kcal/mol): -2190.776991052
Atomization free energy at 298.15 K (kcal/mol): -2003.136739836