Molecule SMILES: Cc1[nH]c(=O)ncn1
Rotational constants A, B, C (GHz): 4.03682, 1.97167, 1.3357
Dipole moment mu (Debye): 5.1295
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 855.8893
Zero-point vibrational energy (Hartree): 0.097557
Internal energy at 0 K (Hartree): -394.858933
Internal energy at 298.15 K (Hartree): -394.852141
Enthalpy at 298.15 K (Hartree): -394.851197
Free energy at 298.15 K (Hartree): -394.890448
Heat capacity at 298.15 K (cal/mol K): 24.213
Atomization energy at 0 K (kcal/mol): -1351.853933862
Atomization energy at 298.15 K (kcal/mol): -1359.1455884421
Atomization enthalpy at 298.15 K (kcal/mol): -1366.257147939
Atomization free energy at 298.15 K (kcal/mol): -1264.005183898