Molecule SMILES: CCc1c(c[nH]n1)C#N
Rotational constants A, B, C (GHz): 1.96361, 1.75897, 0.99141
Dipole moment mu (Debye): 4.3378
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1165.4624
Zero-point vibrational energy (Hartree): 0.126424
Internal energy at 0 K (Hartree): -396.98028
Internal energy at 298.15 K (Hartree): -396.971992
Enthalpy at 298.15 K (Hartree): -396.971048
Free energy at 298.15 K (Hartree): -397.013892
Heat capacity at 298.15 K (cal/mol K): 30
Atomization energy at 0 K (kcal/mol): -1660.485450386
Atomization energy at 298.15 K (kcal/mol): -1669.505264752
Atomization enthalpy at 298.15 K (kcal/mol): -1678.395184755
Atomization free energy at 298.15 K (kcal/mol): -1551.7105302901