Molecule SMILES: CCOCC1NCC1=O
Rotational constants A, B, C (GHz): 4.26735, 0.70496, 0.63036
Dipole moment mu (Debye): 1.8552
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1791.2686
Zero-point vibrational energy (Hartree): 0.168922
Internal energy at 0 K (Hartree): -440.267448
Internal energy at 298.15 K (Hartree): -440.257566
Enthalpy at 298.15 K (Hartree): -440.256622
Free energy at 298.15 K (Hartree): -440.303727
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1864.199972146
Atomization energy at 298.15 K (kcal/mol): -1875.773748142
Atomization enthalpy at 298.15 K (kcal/mol): -1887.035652165
Atomization free energy at 298.15 K (kcal/mol): -1730.4608615031