Molecule SMILES: CC12CC3CC1C23C#N
Rotational constants A, B, C (GHz): 2.4015, 1.66735, 1.28495
Dipole moment mu (Debye): 4.4729
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1049.5688
Zero-point vibrational energy (Hartree): 0.148909
Internal energy at 0 K (Hartree): -364.791597
Internal energy at 298.15 K (Hartree): -364.783848
Enthalpy at 298.15 K (Hartree): -364.782904
Free energy at 298.15 K (Hartree): -364.823672
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1839.2935124271
Atomization energy at 298.15 K (kcal/mol): -1850.4299146501
Atomization enthalpy at 298.15 K (kcal/mol): -1860.505826663
Atomization free energy at 298.15 K (kcal/mol): -1716.7993630641