Molecule SMILES: CC1C(O)C2C(C#N)N12
Rotational constants A, B, C (GHz): 2.15346, 1.61472, 1.56635
Dipole moment mu (Debye): 4.0602
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 988.9476
Zero-point vibrational energy (Hartree): 0.135435
Internal energy at 0 K (Hartree): -417.96299
Internal energy at 298.15 K (Hartree): -417.954373
Enthalpy at 298.15 K (Hartree): -417.953429
Free energy at 298.15 K (Hartree): -417.995997
Heat capacity at 298.15 K (cal/mol K): 31.932
Atomization energy at 0 K (kcal/mol): -1661.5641383571
Atomization energy at 298.15 K (kcal/mol): -1671.266055006
Atomization enthalpy at 298.15 K (kcal/mol): -1680.748971014
Atomization free energy at 298.15 K (kcal/mol): -1545.776177677