Molecule SMILES: CCOC(=N)CNC=O
Rotational constants A, B, C (GHz): 4.70626, 0.72242, 0.66493
Dipole moment mu (Debye): 4.0316
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1705.1042
Zero-point vibrational energy (Hartree): 0.158455
Internal energy at 0 K (Hartree): -456.378892
Internal energy at 298.15 K (Hartree): -456.368701
Enthalpy at 298.15 K (Hartree): -456.367756
Free energy at 298.15 K (Hartree): -456.415783
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1785.5279137981
Atomization energy at 298.15 K (kcal/mol): -1796.01860926
Atomization enthalpy at 298.15 K (kcal/mol): -1806.686889769
Atomization free energy at 298.15 K (kcal/mol): -1658.55021263