Molecule SMILES: OC(CC1CC1)C#N
Rotational constants A, B, C (GHz): 5.11426, 1.05408, 0.93297
Dipole moment mu (Debye): 3.5374
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.287
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1220.5803
Zero-point vibrational energy (Hartree): 0.141362
Internal energy at 0 K (Hartree): -363.855862
Internal energy at 298.15 K (Hartree): -363.847272
Enthalpy at 298.15 K (Hartree): -363.846328
Free energy at 298.15 K (Hartree): -363.889663
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1646.7925764971
Atomization energy at 298.15 K (kcal/mol): -1656.511435889
Atomization enthalpy at 298.15 K (kcal/mol): -1665.994979406
Atomization free energy at 298.15 K (kcal/mol): -1534.252602401