Molecule SMILES: OC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 4.07794, 1.74673, 1.56847
Dipole moment mu (Debye): 5.1273
Isotropic polarizability alpha (Bohr^3): 61.4
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 822.9829
Zero-point vibrational energy (Hartree): 0.107663
Internal energy at 0 K (Hartree): -378.679557
Internal energy at 298.15 K (Hartree): -378.672708
Enthalpy at 298.15 K (Hartree): -378.671764
Free energy at 298.15 K (Hartree): -378.71042
Heat capacity at 298.15 K (cal/mol K): 26.33
Atomization energy at 0 K (kcal/mol): -1387.898050822
Atomization energy at 298.15 K (kcal/mol): -1396.0431176421
Atomization enthalpy at 298.15 K (kcal/mol): -1403.747673144
Atomization free energy at 298.15 K (kcal/mol): -1293.2627910231