Molecule SMILES: CC1OC1C(C=O)C#N
Rotational constants A, B, C (GHz): 2.25672, 1.3354, 0.96521
Dipole moment mu (Debye): 3.6132
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1220.2141
Zero-point vibrational energy (Hartree): 0.121148
Internal energy at 0 K (Hartree): -437.878811
Internal energy at 298.15 K (Hartree): -437.869445
Enthalpy at 298.15 K (Hartree): -437.868501
Free energy at 298.15 K (Hartree): -437.91413
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1621.0119967411
Atomization energy at 298.15 K (kcal/mol): -1629.3553564051
Atomization enthalpy at 298.15 K (kcal/mol): -1638.245276408
Atomization free energy at 298.15 K (kcal/mol): -1513.4124010021