Molecule SMILES: CCOC=NCCC=O
Rotational constants A, B, C (GHz): 7.90541, 0.43227, 0.42569
Dipole moment mu (Debye): 3.8571
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 2538.8963
Zero-point vibrational energy (Hartree): 0.167275
Internal energy at 0 K (Hartree): -440.291481
Internal energy at 298.15 K (Hartree): -440.280621
Enthalpy at 298.15 K (Hartree): -440.279677
Free energy at 298.15 K (Hartree): -440.329955
Heat capacity at 298.15 K (cal/mol K): 36.085
Atomization energy at 0 K (kcal/mol): -1879.280895943
Atomization energy at 298.15 K (kcal/mol): -1890.240968137
Atomization enthalpy at 298.15 K (kcal/mol): -1901.50287216
Atomization free energy at 298.15 K (kcal/mol): -1746.919167555