Molecule SMILES: CN=CNC(=O)CCO
Rotational constants A, B, C (GHz): 7.16791, 0.53691, 0.50416
Dipole moment mu (Debye): 0.7885
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 2148.2672
Zero-point vibrational energy (Hartree): 0.15722
Internal energy at 0 K (Hartree): -456.376247
Internal energy at 298.15 K (Hartree): -456.365597
Enthalpy at 298.15 K (Hartree): -456.364653
Free energy at 298.15 K (Hartree): -456.413366
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -1783.868152493
Atomization energy at 298.15 K (kcal/mol): -1794.070821324
Atomization enthalpy at 298.15 K (kcal/mol): -1804.739729342
Atomization free energy at 298.15 K (kcal/mol): -1657.033523377