Molecule SMILES: OC1C2CC(NC12)C#N
Rotational constants A, B, C (GHz): 4.11295, 1.13693, 1.11655
Dipole moment mu (Debye): 1.5517
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1112.6931
Zero-point vibrational energy (Hartree): 0.138232
Internal energy at 0 K (Hartree): -417.996576
Internal energy at 298.15 K (Hartree): -417.988907
Enthalpy at 298.15 K (Hartree): -417.987963
Free energy at 298.15 K (Hartree): -418.028928
Heat capacity at 298.15 K (cal/mol K): 29.739
Atomization energy at 0 K (kcal/mol): -1682.639655631
Atomization energy at 298.15 K (kcal/mol): -1692.9364508121
Atomization enthalpy at 298.15 K (kcal/mol): -1702.41936682
Atomization free energy at 298.15 K (kcal/mol): -1566.440676556