Molecule SMILES: CN=C1C(=O)NCCN1
Rotational constants A, B, C (GHz): 2.96268, 1.42238, 0.99275
Dipole moment mu (Debye): 4.5074
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1184.4101
Zero-point vibrational energy (Hartree): 0.149873
Internal energy at 0 K (Hartree): -435.304621
Internal energy at 298.15 K (Hartree): -435.296014
Enthalpy at 298.15 K (Hartree): -435.29507
Free energy at 298.15 K (Hartree): -435.338185
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1726.993874278
Atomization energy at 298.15 K (kcal/mol): -1737.589991252
Atomization enthalpy at 298.15 K (kcal/mol): -1747.665903265
Atomization free energy at 298.15 K (kcal/mol): -1604.561848306