Molecule SMILES: CC1C2C(O)C(C#N)N12
Rotational constants A, B, C (GHz): 2.18812, 1.64923, 1.4481
Dipole moment mu (Debye): 3.658
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1001.8181
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -417.963915
Internal energy at 298.15 K (Hartree): -417.955455
Enthalpy at 298.15 K (Hartree): -417.954511
Free energy at 298.15 K (Hartree): -417.996712
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1662.1445841821
Atomization energy at 298.15 K (kcal/mol): -1671.945019744
Atomization enthalpy at 298.15 K (kcal/mol): -1681.4279357521
Atomization free energy at 298.15 K (kcal/mol): -1546.224846612