Molecule SMILES: CC(C)OC(=O)CC#N
Rotational constants A, B, C (GHz): 4.61337, 0.74965, 0.70025
Dipole moment mu (Debye): 5.6639
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2914
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1624.2279
Zero-point vibrational energy (Hartree): 0.144666
Internal energy at 0 K (Hartree): -439.144217
Internal energy at 298.15 K (Hartree): -439.134016
Enthalpy at 298.15 K (Hartree): -439.133072
Free energy at 298.15 K (Hartree): -439.18093
Heat capacity at 298.15 K (cal/mol K): 35.163
Atomization energy at 0 K (kcal/mol): -1787.2140304811
Atomization energy at 298.15 K (kcal/mol): -1796.810525618
Atomization enthalpy at 298.15 K (kcal/mol): -1806.8864376311
Atomization free energy at 298.15 K (kcal/mol): -1667.118220516