Molecule SMILES: CC(C#N)C1OC1C=O
Rotational constants A, B, C (GHz): 2.31829, 1.2445, 1.03899
Dipole moment mu (Debye): 2.7976
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1199.4443
Zero-point vibrational energy (Hartree): 0.12186
Internal energy at 0 K (Hartree): -437.883196
Internal energy at 298.15 K (Hartree): -437.874042
Enthalpy at 298.15 K (Hartree): -437.873098
Free energy at 298.15 K (Hartree): -437.917869
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -1623.763623706
Atomization energy at 298.15 K (kcal/mol): -1632.240015278
Atomization enthalpy at 298.15 K (kcal/mol): -1641.129935281
Atomization free energy at 298.15 K (kcal/mol): -1515.758657153