Molecule SMILES: OC1CCC11CC1C#N
Rotational constants A, B, C (GHz): 2.65127, 1.35746, 1.10622
Dipole moment mu (Debye): 3.5287
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1139.657
Zero-point vibrational energy (Hartree): 0.14755
Internal energy at 0 K (Hartree): -401.939371
Internal energy at 298.15 K (Hartree): -401.930795
Enthalpy at 298.15 K (Hartree): -401.929851
Free energy at 298.15 K (Hartree): -401.972748
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1795.3471746301
Atomization energy at 298.15 K (kcal/mol): -1805.963999401
Atomization enthalpy at 298.15 K (kcal/mol): -1816.039911414
Atomization free energy at 298.15 K (kcal/mol): -1673.4140183131