Molecule SMILES: CC1N(C)C(=N)NC1=O
Rotational constants A, B, C (GHz): 2.42102, 1.62573, 1.03359
Dipole moment mu (Debye): 0.9022
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1146.9986
Zero-point vibrational energy (Hartree): 0.148214
Internal energy at 0 K (Hartree): -435.332303
Internal energy at 298.15 K (Hartree): -435.323162
Enthalpy at 298.15 K (Hartree): -435.322218
Free energy at 298.15 K (Hartree): -435.366359
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1744.364578416
Atomization energy at 298.15 K (kcal/mol): -1754.6256055841
Atomization enthalpy at 298.15 K (kcal/mol): -1764.701517597
Atomization free energy at 298.15 K (kcal/mol): -1622.241286872