Molecule SMILES: CC12CC1C1(CC21)C#N
Rotational constants A, B, C (GHz): 3.27756, 1.22281, 1.16034
Dipole moment mu (Debye): 4.5751
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1140.2066
Zero-point vibrational energy (Hartree): 0.147545
Internal energy at 0 K (Hartree): -364.766282
Internal energy at 298.15 K (Hartree): -364.758245
Enthalpy at 298.15 K (Hartree): -364.757301
Free energy at 298.15 K (Hartree): -364.798558
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1823.408122092
Atomization energy at 298.15 K (kcal/mol): -1834.3638017231
Atomization enthalpy at 298.15 K (kcal/mol): -1844.439713736
Atomization free energy at 298.15 K (kcal/mol): -1701.0401020381