Molecule SMILES: CC1(C=CC2CC12)C#N
Rotational constants A, B, C (GHz): 2.77957, 1.42765, 1.33212
Dipole moment mu (Debye): 4.1516
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1052.0495
Zero-point vibrational energy (Hartree): 0.148526
Internal energy at 0 K (Hartree): -364.825819
Internal energy at 298.15 K (Hartree): -364.817836
Enthalpy at 298.15 K (Hartree): -364.816892
Free energy at 298.15 K (Hartree): -364.857981
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1860.7681254251
Atomization energy at 298.15 K (kcal/mol): -1871.7576905421
Atomization enthalpy at 298.15 K (kcal/mol): -1881.833602555
Atomization free energy at 298.15 K (kcal/mol): -1738.3285693451