Molecule SMILES: CCOCC1NC1C
Rotational constants A, B, C (GHz): 5.96666, 0.81296, 0.76257
Dipole moment mu (Debye): 1.3311
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1569.2658
Zero-point vibrational energy (Hartree): 0.187291
Internal energy at 0 K (Hartree): -366.232454
Internal energy at 298.15 K (Hartree): -366.222755
Enthalpy at 298.15 K (Hartree): -366.221811
Free energy at 298.15 K (Hartree): -366.267714
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -1882.4222059971
Atomization energy at 298.15 K (kcal/mol): -1894.999368884
Atomization enthalpy at 298.15 K (kcal/mol): -1906.854896421
Atomization free energy at 298.15 K (kcal/mol): -1744.055843988