Molecule SMILES: CC12C3CC3N1C2C#N
Rotational constants A, B, C (GHz): 2.565, 1.66235, 1.2499
Dipole moment mu (Debye): 3.8787
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1034.7104
Zero-point vibrational energy (Hartree): 0.135453
Internal energy at 0 K (Hartree): -380.79291
Internal energy at 298.15 K (Hartree): -380.784996
Enthalpy at 298.15 K (Hartree): -380.784052
Free energy at 298.15 K (Hartree): -380.825037
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1691.5132604
Atomization energy at 298.15 K (kcal/mol): -1701.656943385
Atomization enthalpy at 298.15 K (kcal/mol): -1711.139859393
Atomization free energy at 298.15 K (kcal/mol): -1575.4291154721