Molecule SMILES: OC1(CC1C1CC1)C#N
Rotational constants A, B, C (GHz): 3.2655, 0.95599, 0.9353
Dipole moment mu (Debye): 3.8027
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1340.4398
Zero-point vibrational energy (Hartree): 0.146648
Internal energy at 0 K (Hartree): -401.927816
Internal energy at 298.15 K (Hartree): -401.918885
Enthalpy at 298.15 K (Hartree): -401.917941
Free energy at 298.15 K (Hartree): -401.96178
Heat capacity at 298.15 K (cal/mol K): 33.409
Atomization energy at 0 K (kcal/mol): -1788.0963081351
Atomization energy at 298.15 K (kcal/mol): -1798.4903672111
Atomization enthalpy at 298.15 K (kcal/mol): -1808.566279224
Atomization free energy at 298.15 K (kcal/mol): -1666.5314996011