Molecule SMILES: CC1(N=CNC1=N)C#C
Rotational constants A, B, C (GHz): 2.28089, 1.6364, 1.40631
Dipole moment mu (Debye): 3.6506
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1009.487
Zero-point vibrational energy (Hartree): 0.123572
Internal energy at 0 K (Hartree): -396.914569
Internal energy at 298.15 K (Hartree): -396.905908
Enthalpy at 298.15 K (Hartree): -396.904964
Free energy at 298.15 K (Hartree): -396.947632
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1619.251206487
Atomization energy at 298.15 K (kcal/mol): -1628.036959996
Atomization enthalpy at 298.15 K (kcal/mol): -1636.926879999
Atomization free energy at 298.15 K (kcal/mol): -1510.13178395