Molecule SMILES: CC(O)C1(OC1C)C#N
Rotational constants A, B, C (GHz): 1.94002, 1.46439, 1.14472
Dipole moment mu (Debye): 2.9509
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1181.0118
Zero-point vibrational energy (Hartree): 0.144426
Internal energy at 0 K (Hartree): -439.07993
Internal energy at 298.15 K (Hartree): -439.06992
Enthalpy at 298.15 K (Hartree): -439.068976
Free energy at 298.15 K (Hartree): -439.114844
Heat capacity at 298.15 K (cal/mol K): 35.847
Atomization energy at 0 K (kcal/mol): -1746.8733593981
Atomization energy at 298.15 K (kcal/mol): -1756.589708754
Atomization enthalpy at 298.15 K (kcal/mol): -1766.665620767
Atomization free energy at 298.15 K (kcal/mol): -1625.648660742