Molecule SMILES: CC1N=C(NC1=N)C#C
Rotational constants A, B, C (GHz): 3.53101, 1.16097, 0.91597
Dipole moment mu (Debye): 3.4222
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1243.9073
Zero-point vibrational energy (Hartree): 0.123966
Internal energy at 0 K (Hartree): -396.925125
Internal energy at 298.15 K (Hartree): -396.916487
Enthalpy at 298.15 K (Hartree): -396.915543
Free energy at 298.15 K (Hartree): -396.95845
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1625.875191491
Atomization energy at 298.15 K (kcal/mol): -1634.6753777071
Atomization enthalpy at 298.15 K (kcal/mol): -1643.56529771
Atomization free energy at 298.15 K (kcal/mol): -1516.920176312