Molecule SMILES: NC(=O)C1=NCCN1
Rotational constants A, B, C (GHz): 4.66463, 1.58436, 1.20569
Dipole moment mu (Debye): 1.7017
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 956.0499
Zero-point vibrational energy (Hartree): 0.121334
Internal energy at 0 K (Hartree): -396.033152
Internal energy at 298.15 K (Hartree): -396.025665
Enthalpy at 298.15 K (Hartree): -396.024721
Free energy at 298.15 K (Hartree): -396.065095
Heat capacity at 298.15 K (cal/mol K): 27.382
Atomization energy at 0 K (kcal/mol): -1460.835304419
Atomization energy at 298.15 K (kcal/mol): -1469.467945732
Atomization enthalpy at 298.15 K (kcal/mol): -1477.765497239
Atomization free energy at 298.15 K (kcal/mol): -1359.884166535