Molecule SMILES: CC(O)C1(CC1O)C#N
Rotational constants A, B, C (GHz): 1.89151, 1.5964, 1.15647
Dipole moment mu (Debye): 2.0596
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1139.1098
Zero-point vibrational energy (Hartree): 0.146072
Internal energy at 0 K (Hartree): -439.083698
Internal energy at 298.15 K (Hartree): -439.07424
Enthalpy at 298.15 K (Hartree): -439.073296
Free energy at 298.15 K (Hartree): -439.117712
Heat capacity at 298.15 K (cal/mol K): 35.247
Atomization energy at 0 K (kcal/mol): -1749.2378133101
Atomization energy at 298.15 K (kcal/mol): -1759.3005476341
Atomization enthalpy at 298.15 K (kcal/mol): -1769.376459647
Atomization free energy at 298.15 K (kcal/mol): -1627.4483565541