Molecule SMILES: OC1CCC1(O)C#N
Rotational constants A, B, C (GHz): 3.07069, 1.72639, 1.51839
Dipole moment mu (Debye): 4.0028
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 883.6186
Zero-point vibrational energy (Hartree): 0.117949
Internal energy at 0 K (Hartree): -399.794933
Internal energy at 298.15 K (Hartree): -399.786987
Enthalpy at 298.15 K (Hartree): -399.786042
Free energy at 298.15 K (Hartree): -399.826954
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1472.2258477871
Atomization energy at 298.15 K (kcal/mol): -1480.5710899781
Atomization enthalpy at 298.15 K (kcal/mol): -1488.868013976
Atomization free energy at 298.15 K (kcal/mol): -1371.6838457711