Molecule SMILES: CNC(=O)N(C)C=N
Rotational constants A, B, C (GHz): 4.71088, 1.27178, 1.01433
Dipole moment mu (Debye): 3.0835
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1140.3573
Zero-point vibrational energy (Hartree): 0.142081
Internal energy at 0 K (Hartree): -397.222835
Internal energy at 298.15 K (Hartree): -397.213449
Enthalpy at 298.15 K (Hartree): -397.212504
Free energy at 298.15 K (Hartree): -397.257934
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1579.520474152
Atomization energy at 298.15 K (kcal/mol): -1588.738581362
Atomization enthalpy at 298.15 K (kcal/mol): -1598.22149737
Atomization free energy at 298.15 K (kcal/mol): -1467.1787929