Molecule SMILES: CC(OC=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.33005, 1.0286, 0.94151
Dipole moment mu (Debye): 5.7469
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1346.4114
Zero-point vibrational energy (Hartree): 0.144765
Internal energy at 0 K (Hartree): -439.129277
Internal energy at 298.15 K (Hartree): -439.119109
Enthalpy at 298.15 K (Hartree): -439.118164
Free energy at 298.15 K (Hartree): -439.165449
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -1777.8390460211
Atomization energy at 298.15 K (kcal/mol): -1787.456248955
Atomization enthalpy at 298.15 K (kcal/mol): -1797.531533459
Atomization free energy at 298.15 K (kcal/mol): -1657.403753687