Molecule SMILES: OC(C1CO1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.62422, 1.266, 1.00921
Dipole moment mu (Debye): 2.673
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.1053
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1151.9907
Zero-point vibrational energy (Hartree): 0.098394
Internal energy at 0 K (Hartree): -473.803992
Internal energy at 298.15 K (Hartree): -473.795199
Enthalpy at 298.15 K (Hartree): -473.794254
Free energy at 298.15 K (Hartree): -473.83841
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1437.7291680211
Atomization energy at 298.15 K (kcal/mol): -1444.654357345
Atomization enthalpy at 298.15 K (kcal/mol): -1452.357657829
Atomization free energy at 298.15 K (kcal/mol): -1342.679124773