Molecule SMILES: CC12C3CC1(CC23)C#N
Rotational constants A, B, C (GHz): 2.6119, 1.57283, 1.33631
Dipole moment mu (Debye): 4.274
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1032.755
Zero-point vibrational energy (Hartree): 0.14858
Internal energy at 0 K (Hartree): -364.788722
Internal energy at 298.15 K (Hartree): -364.780904
Enthalpy at 298.15 K (Hartree): -364.779959
Free energy at 298.15 K (Hartree): -364.820812
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1837.4894240521
Atomization energy at 298.15 K (kcal/mol): -1848.5825281541
Atomization enthalpy at 298.15 K (kcal/mol): -1858.657812658
Atomization free energy at 298.15 K (kcal/mol): -1715.0046873241