Molecule SMILES: CC(=N)N(C)C(=O)NC
Rotational constants A, B, C (GHz): 3.06709, 1.12731, 0.8473
Dipole moment mu (Debye): 2.3612
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1382.7212
Zero-point vibrational energy (Hartree): 0.170097
Internal energy at 0 K (Hartree): -436.510796
Internal energy at 298.15 K (Hartree): -436.500148
Enthalpy at 298.15 K (Hartree): -436.499204
Free energy at 298.15 K (Hartree): -436.54745
Heat capacity at 298.15 K (cal/mol K): 37.184
Atomization energy at 0 K (kcal/mol): -1856.027922439
Atomization energy at 298.15 K (kcal/mol): -1867.120399032
Atomization enthalpy at 298.15 K (kcal/mol): -1878.382303055
Atomization free energy at 298.15 K (kcal/mol): -1722.163937505