Molecule SMILES: CCN=C(C(=O)OC)N
Rotational constants A, B, C (GHz): 3.26472, 0.9056, 0.75959
Dipole moment mu (Debye): 1.0618
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1548.9955
Zero-point vibrational energy (Hartree): 0.157577
Internal energy at 0 K (Hartree): -456.379849
Internal energy at 298.15 K (Hartree): -456.369392
Enthalpy at 298.15 K (Hartree): -456.368448
Free energy at 298.15 K (Hartree): -456.415951
Heat capacity at 298.15 K (cal/mol K): 36.556
Atomization energy at 0 K (kcal/mol): -1786.128439911
Atomization energy at 298.15 K (kcal/mol): -1796.452217979
Atomization enthalpy at 298.15 K (kcal/mol): -1807.121125997
Atomization free energy at 298.15 K (kcal/mol): -1658.655634142