Molecule SMILES: OC(C#C)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.31153, 1.21223, 0.9487
Dipole moment mu (Debye): 3.7977
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1188.0136
Zero-point vibrational energy (Hartree): 0.112822
Internal energy at 0 K (Hartree): -416.797655
Internal energy at 298.15 K (Hartree): -416.78931
Enthalpy at 298.15 K (Hartree): -416.788366
Free energy at 298.15 K (Hartree): -416.831238
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1558.1575577561
Atomization energy at 298.15 K (kcal/mol): -1566.253051365
Atomization enthalpy at 298.15 K (kcal/mol): -1574.549975363
Atomization free energy at 298.15 K (kcal/mol): -1456.1020040321