Molecule SMILES: COC(C)C(=O)CC#N
Rotational constants A, B, C (GHz): 3.16911, 0.90856, 0.73675
Dipole moment mu (Debye): 6.5162
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1515.1117
Zero-point vibrational energy (Hartree): 0.143869
Internal energy at 0 K (Hartree): -439.105426
Internal energy at 298.15 K (Hartree): -439.095005
Enthalpy at 298.15 K (Hartree): -439.094061
Free energy at 298.15 K (Hartree): -439.14229
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1762.8723288621
Atomization energy at 298.15 K (kcal/mol): -1772.3307720191
Atomization enthalpy at 298.15 K (kcal/mol): -1782.406684032
Atomization free energy at 298.15 K (kcal/mol): -1642.8712727561