Molecule SMILES: OC1CCCC1(O)C#N
Rotational constants A, B, C (GHz): 2.31122, 1.50778, 1.19202
Dipole moment mu (Debye): 4.1412
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1097.5791
Zero-point vibrational energy (Hartree): 0.147625
Internal energy at 0 K (Hartree): -439.108354
Internal energy at 298.15 K (Hartree): -439.099346
Enthalpy at 298.15 K (Hartree): -439.098401
Free energy at 298.15 K (Hartree): -439.142531
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1764.7096752141
Atomization energy at 298.15 K (kcal/mol): -1775.0547885881
Atomization enthalpy at 298.15 K (kcal/mol): -1785.1300730921
Atomization free energy at 298.15 K (kcal/mol): -1643.022502425