Molecule SMILES: CC12CC3C(C13)C2C#N
Rotational constants A, B, C (GHz): 2.56084, 1.64578, 1.33479
Dipole moment mu (Debye): 4.3159
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1020.0613
Zero-point vibrational energy (Hartree): 0.148472
Internal energy at 0 K (Hartree): -364.7855
Internal energy at 298.15 K (Hartree): -364.777839
Enthalpy at 298.15 K (Hartree): -364.776895
Free energy at 298.15 K (Hartree): -364.817411
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1835.4675900541
Atomization energy at 298.15 K (kcal/mol): -1846.6592130691
Atomization enthalpy at 298.15 K (kcal/mol): -1856.735125082
Atomization free energy at 298.15 K (kcal/mol): -1712.8705292151