Molecule SMILES: CC1NC(=N)N(C)C1=O
Rotational constants A, B, C (GHz): 2.32696, 1.71259, 1.07111
Dipole moment mu (Debye): 3.012
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1130.3232
Zero-point vibrational energy (Hartree): 0.148706
Internal energy at 0 K (Hartree): -435.336225
Internal energy at 298.15 K (Hartree): -435.327166
Enthalpy at 298.15 K (Hartree): -435.326222
Free energy at 298.15 K (Hartree): -435.370035
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1746.825668714
Atomization energy at 298.15 K (kcal/mol): -1757.13815162
Atomization enthalpy at 298.15 K (kcal/mol): -1767.214063633
Atomization free energy at 298.15 K (kcal/mol): -1624.548009956