Molecule SMILES: CC12CC1CC2CC#N
Rotational constants A, B, C (GHz): 3.38383, 1.00291, 0.89799
Dipole moment mu (Debye): 4.3476
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1352.1484
Zero-point vibrational energy (Hartree): 0.170989
Internal energy at 0 K (Hartree): -366.008779
Internal energy at 298.15 K (Hartree): -365.999866
Enthalpy at 298.15 K (Hartree): -365.998922
Free energy at 298.15 K (Hartree): -366.042671
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -1975.2345521511
Atomization energy at 298.15 K (kcal/mol): -1987.4176393861
Atomization enthalpy at 298.15 K (kcal/mol): -1998.679543409
Atomization free energy at 298.15 K (kcal/mol): -1840.5096248691