Molecule SMILES: OC1CCC(O)(C1)C#N
Rotational constants A, B, C (GHz): 3.18046, 1.07041, 1.02704
Dipole moment mu (Debye): 4.1649
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1222.2431
Zero-point vibrational energy (Hartree): 0.147364
Internal energy at 0 K (Hartree): -439.105239
Internal energy at 298.15 K (Hartree): -439.096308
Enthalpy at 298.15 K (Hartree): -439.095363
Free energy at 298.15 K (Hartree): -439.139233
Heat capacity at 298.15 K (cal/mol K): 33.647
Atomization energy at 0 K (kcal/mol): -1762.7549846791
Atomization energy at 298.15 K (kcal/mol): -1773.148416246
Atomization enthalpy at 298.15 K (kcal/mol): -1783.22370075
Atomization free energy at 298.15 K (kcal/mol): -1640.9529777431