Molecule SMILES: CN=CNC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.2963, 0.74185, 0.64055
Dipole moment mu (Debye): 3.1297
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1777.496
Zero-point vibrational energy (Hartree): 0.169208
Internal energy at 0 K (Hartree): -436.506055
Internal energy at 298.15 K (Hartree): -436.495038
Enthalpy at 298.15 K (Hartree): -436.494094
Free energy at 298.15 K (Hartree): -436.543222
Heat capacity at 298.15 K (cal/mol K): 37.225
Atomization energy at 0 K (kcal/mol): -1853.05290227
Atomization energy at 298.15 K (kcal/mol): -1863.913828042
Atomization enthalpy at 298.15 K (kcal/mol): -1875.175732065
Atomization free energy at 298.15 K (kcal/mol): -1719.510829453