Molecule SMILES: CCc1cc[nH]c1C#N
Rotational constants A, B, C (GHz): 1.94194, 1.6593, 0.95109
Dipole moment mu (Debye): 4.2621
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1224.0105
Zero-point vibrational energy (Hartree): 0.137713
Internal energy at 0 K (Hartree): -380.936985
Internal energy at 298.15 K (Hartree): -380.928425
Enthalpy at 298.15 K (Hartree): -380.927481
Free energy at 298.15 K (Hartree): -380.97093
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1781.921619575
Atomization energy at 298.15 K (kcal/mol): -1791.6599317461
Atomization enthalpy at 298.15 K (kcal/mol): -1801.142847754
Atomization free energy at 298.15 K (kcal/mol): -1666.978286009