Molecule SMILES: OC1CC(O)(C1)C#N
Rotational constants A, B, C (GHz): 4.68593, 1.40826, 1.30988
Dipole moment mu (Debye): 1.9213
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 933.8744
Zero-point vibrational energy (Hartree): 0.118033
Internal energy at 0 K (Hartree): -399.792012
Internal energy at 298.15 K (Hartree): -399.784305
Enthalpy at 298.15 K (Hartree): -399.783361
Free energy at 298.15 K (Hartree): -399.823801
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1470.3928939981
Atomization energy at 298.15 K (kcal/mol): -1478.88811084
Atomization enthalpy at 298.15 K (kcal/mol): -1487.185662347
Atomization free energy at 298.15 K (kcal/mol): -1369.7053098941