Molecule SMILES: CN(C)CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 2.61252, 1.11083, 0.89047
Dipole moment mu (Debye): 1.4959
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1378.1042
Zero-point vibrational energy (Hartree): 0.169498
Internal energy at 0 K (Hartree): -436.471333
Internal energy at 298.15 K (Hartree): -436.460894
Enthalpy at 298.15 K (Hartree): -436.45995
Free energy at 298.15 K (Hartree): -436.507505
Heat capacity at 298.15 K (cal/mol K): 37.482
Atomization energy at 0 K (kcal/mol): -1831.2645347721
Atomization energy at 298.15 K (kcal/mol): -1842.488160746
Atomization enthalpy at 298.15 K (kcal/mol): -1853.750064769
Atomization free energy at 298.15 K (kcal/mol): -1697.0980905