Molecule SMILES: CC1=CC2CC2(C1)C#N
Rotational constants A, B, C (GHz): 3.55957, 1.16911, 0.99848
Dipole moment mu (Debye): 4.5329
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1217.7222
Zero-point vibrational energy (Hartree): 0.148397
Internal energy at 0 K (Hartree): -364.839135
Internal energy at 298.15 K (Hartree): -364.830998
Enthalpy at 298.15 K (Hartree): -364.830054
Free energy at 298.15 K (Hartree): -364.871643
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1869.1240352691
Atomization energy at 298.15 K (kcal/mol): -1880.0169640001
Atomization enthalpy at 298.15 K (kcal/mol): -1890.092876013
Atomization free energy at 298.15 K (kcal/mol): -1746.9015973031