Molecule SMILES: NC1=NC2(CC2O1)C#C
Rotational constants A, B, C (GHz): 3.7976, 1.26607, 1.07602
Dipole moment mu (Debye): 1.9686
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1102.6938
Zero-point vibrational energy (Hartree): 0.112541
Internal energy at 0 K (Hartree): -416.77546
Internal energy at 298.15 K (Hartree): -416.767709
Enthalpy at 298.15 K (Hartree): -416.766765
Free energy at 298.15 K (Hartree): -416.807352
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1544.229995501
Atomization energy at 298.15 K (kcal/mol): -1552.6982294561
Atomization enthalpy at 298.15 K (kcal/mol): -1560.995153454
Atomization free energy at 298.15 K (kcal/mol): -1441.113324058