Molecule SMILES: CCN1N=C(O)NC1=N
Rotational constants A, B, C (GHz): 2.69082, 1.34352, 0.96515
Dipole moment mu (Debye): 2.8362
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1214.3374
Zero-point vibrational energy (Hartree): 0.136496
Internal energy at 0 K (Hartree): -451.344078
Internal energy at 298.15 K (Hartree): -451.335035
Enthalpy at 298.15 K (Hartree): -451.334091
Free energy at 298.15 K (Hartree): -451.378591
Heat capacity at 298.15 K (cal/mol K): 32.995
Atomization energy at 0 K (kcal/mol): -1603.149325547
Atomization energy at 298.15 K (kcal/mol): -1612.582668344
Atomization enthalpy at 298.15 K (kcal/mol): -1622.065584352
Atomization free energy at 298.15 K (kcal/mol): -1487.690179583