Molecule SMILES: CC(C)N(C=N)C(=O)N
Rotational constants A, B, C (GHz): 2.16609, 1.35846, 1.02625
Dipole moment mu (Debye): 2.7697
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1250.5723
Zero-point vibrational energy (Hartree): 0.170977
Internal energy at 0 K (Hartree): -436.51439
Internal energy at 298.15 K (Hartree): -436.504323
Enthalpy at 298.15 K (Hartree): -436.503379
Free energy at 298.15 K (Hartree): -436.54922
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -1858.283189785
Atomization energy at 298.15 K (kcal/mol): -1869.740249107
Atomization enthalpy at 298.15 K (kcal/mol): -1881.00215313
Atomization free energy at 298.15 K (kcal/mol): -1723.274628435