Molecule SMILES: CC1C2C3C(C2C#N)N13
Rotational constants A, B, C (GHz): 3.72328, 1.29871, 1.14499
Dipole moment mu (Debye): 3.3646
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1085.1785
Zero-point vibrational energy (Hartree): 0.136988
Internal energy at 0 K (Hartree): -380.817068
Internal energy at 298.15 K (Hartree): -380.809577
Enthalpy at 298.15 K (Hartree): -380.808633
Free energy at 298.15 K (Hartree): -380.848987
Heat capacity at 298.15 K (cal/mol K): 29.005
Atomization energy at 0 K (kcal/mol): -1706.6726228221
Atomization energy at 298.15 K (kcal/mol): -1717.0817421141
Atomization enthalpy at 298.15 K (kcal/mol): -1726.564658122
Atomization free energy at 298.15 K (kcal/mol): -1590.4579560221