Molecule SMILES: OC1C2C(C#N)C2C1O
Rotational constants A, B, C (GHz): 2.19447, 1.71603, 1.57485
Dipole moment mu (Debye): 4.5084
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 945.1644
Zero-point vibrational energy (Hartree): 0.124494
Internal energy at 0 K (Hartree): -437.860688
Internal energy at 298.15 K (Hartree): -437.852608
Enthalpy at 298.15 K (Hartree): -437.851664
Free energy at 298.15 K (Hartree): -437.893093
Heat capacity at 298.15 K (cal/mol K): 30.676
Atomization energy at 0 K (kcal/mol): -1609.639651134
Atomization energy at 298.15 K (kcal/mol): -1618.789987372
Atomization enthalpy at 298.15 K (kcal/mol): -1627.679907375
Atomization free energy at 298.15 K (kcal/mol): -1500.2114941691