Molecule SMILES: CC1(O)CC1(O)C#N
Rotational constants A, B, C (GHz): 3.03011, 1.85415, 1.43457
Dipole moment mu (Debye): 3.7144
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 892.4291
Zero-point vibrational energy (Hartree): 0.115998
Internal energy at 0 K (Hartree): -399.79211
Internal energy at 298.15 K (Hartree): -399.783569
Enthalpy at 298.15 K (Hartree): -399.782625
Free energy at 298.15 K (Hartree): -399.82448
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1470.45438988
Atomization energy at 298.15 K (kcal/mol): -1478.426264216
Atomization enthalpy at 298.15 K (kcal/mol): -1486.723815723
Atomization free energy at 298.15 K (kcal/mol): -1370.131388505