Molecule SMILES: O=CC1=NCC(N1)C#C
Rotational constants A, B, C (GHz): 3.0492, 1.17154, 0.96378
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0729
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1202.3584
Zero-point vibrational energy (Hartree): 0.112394
Internal energy at 0 K (Hartree): -416.78976
Internal energy at 298.15 K (Hartree): -416.78154
Enthalpy at 298.15 K (Hartree): -416.780596
Free energy at 298.15 K (Hartree): -416.823061
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1553.203374201
Atomization energy at 298.15 K (kcal/mol): -1561.3773064351
Atomization enthalpy at 298.15 K (kcal/mol): -1569.674230433
Atomization free energy at 298.15 K (kcal/mol): -1450.970862939