Molecule SMILES: COC(C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.56043, 1.80675, 1.40494
Dipole moment mu (Debye): 3.4694
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 937.8406
Zero-point vibrational energy (Hartree): 0.114922
Internal energy at 0 K (Hartree): -399.8028
Internal energy at 298.15 K (Hartree): -399.793602
Enthalpy at 298.15 K (Hartree): -399.792658
Free energy at 298.15 K (Hartree): -399.836825
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1477.1624610901
Atomization energy at 298.15 K (kcal/mol): -1484.722062013
Atomization enthalpy at 298.15 K (kcal/mol): -1493.01961352
Atomization free energy at 298.15 K (kcal/mol): -1377.87798711