Molecule SMILES: O=C(C#N)C1=NCCN1
Rotational constants A, B, C (GHz): 3.55999, 1.18926, 0.90423
Dipole moment mu (Debye): 5.4758
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.1116
HOMO-LUMO gap (Hartree): 0.1375
Electronic spatial extent r2 (Bohr^2): 1204.0193
Zero-point vibrational energy (Hartree): 0.102125
Internal energy at 0 K (Hartree): -432.892646
Internal energy at 298.15 K (Hartree): -432.884653
Enthalpy at 298.15 K (Hartree): -432.883709
Free energy at 298.15 K (Hartree): -432.925877
Heat capacity at 298.15 K (cal/mol K): 28.149
Atomization energy at 0 K (kcal/mol): -1469.161093831
Atomization energy at 298.15 K (kcal/mol): -1476.5882903551
Atomization enthalpy at 298.15 K (kcal/mol): -1484.292218348
Atomization free energy at 298.15 K (kcal/mol): -1373.2620309061