Molecule SMILES: CC1C2C(NC12C)C#N
Rotational constants A, B, C (GHz): 2.75728, 1.26832, 1.03431
Dipole moment mu (Debye): 3.509
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1215.3451
Zero-point vibrational energy (Hartree): 0.159057
Internal energy at 0 K (Hartree): -382.044618
Internal energy at 298.15 K (Hartree): -382.03564
Enthalpy at 298.15 K (Hartree): -382.034696
Free energy at 298.15 K (Hartree): -382.078115
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1849.119675858
Atomization energy at 298.15 K (kcal/mol): -1860.3727947551
Atomization enthalpy at 298.15 K (kcal/mol): -1871.041702773
Atomization free energy at 298.15 K (kcal/mol): -1720.5242564881