Molecule SMILES: O=CC1=NC(CN1)C#C
Rotational constants A, B, C (GHz): 4.77855, 0.94041, 0.83616
Dipole moment mu (Debye): 2.282
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1318.126
Zero-point vibrational energy (Hartree): 0.112308
Internal energy at 0 K (Hartree): -416.788111
Internal energy at 298.15 K (Hartree): -416.779841
Enthalpy at 298.15 K (Hartree): -416.778897
Free energy at 298.15 K (Hartree): -416.821414
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1552.1686118601
Atomization energy at 298.15 K (kcal/mol): -1560.311168644
Atomization enthalpy at 298.15 K (kcal/mol): -1568.608092642
Atomization free energy at 298.15 K (kcal/mol): -1449.9373556161