Molecule SMILES: CCOC1=NCCC1=O
Rotational constants A, B, C (GHz): 3.2797, 1.0578, 0.81601
Dipole moment mu (Debye): 2.1551
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1411.7405
Zero-point vibrational energy (Hartree): 0.147226
Internal energy at 0 K (Hartree): -439.124595
Internal energy at 298.15 K (Hartree): -439.115633
Enthalpy at 298.15 K (Hartree): -439.114688
Free energy at 298.15 K (Hartree): -439.159203
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1774.901048883
Atomization energy at 298.15 K (kcal/mol): -1785.275027671
Atomization enthalpy at 298.15 K (kcal/mol): -1795.350312175
Atomization free energy at 298.15 K (kcal/mol): -1653.484332473