Molecule SMILES: CC1C2C3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.55196, 1.6341, 1.29176
Dipole moment mu (Debye): 4.2981
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1035.5155
Zero-point vibrational energy (Hartree): 0.148687
Internal energy at 0 K (Hartree): -364.783584
Internal energy at 298.15 K (Hartree): -364.775923
Enthalpy at 298.15 K (Hartree): -364.774979
Free energy at 298.15 K (Hartree): -364.815517
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1834.2652828101
Atomization energy at 298.15 K (kcal/mol): -1845.4569058251
Atomization enthalpy at 298.15 K (kcal/mol): -1855.532817838
Atomization free energy at 298.15 K (kcal/mol): -1711.6820271691