Molecule SMILES: CCN=C(C)NC(=O)N
Rotational constants A, B, C (GHz): 3.95325, 0.74625, 0.66189
Dipole moment mu (Debye): 2.1141
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1731.2782
Zero-point vibrational energy (Hartree): 0.169666
Internal energy at 0 K (Hartree): -436.52182
Internal energy at 298.15 K (Hartree): -436.511078
Enthalpy at 298.15 K (Hartree): -436.510134
Free energy at 298.15 K (Hartree): -436.559517
Heat capacity at 298.15 K (cal/mol K): 37.852
Atomization energy at 0 K (kcal/mol): -1862.945581655
Atomization energy at 298.15 K (kcal/mol): -1873.979072402
Atomization enthalpy at 298.15 K (kcal/mol): -1885.240976425
Atomization free energy at 298.15 K (kcal/mol): -1729.736088608