Molecule SMILES: CC(CC(O)C=O)C#N
Rotational constants A, B, C (GHz): 2.97235, 0.85632, 0.7776
Dipole moment mu (Debye): 3.393
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1497.2279
Zero-point vibrational energy (Hartree): 0.145073
Internal energy at 0 K (Hartree): -439.113584
Internal energy at 298.15 K (Hartree): -439.103627
Enthalpy at 298.15 K (Hartree): -439.102683
Free energy at 298.15 K (Hartree): -439.149269
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1767.9915472841
Atomization energy at 298.15 K (kcal/mol): -1777.7411546171
Atomization enthalpy at 298.15 K (kcal/mol): -1787.8170666301
Atomization free energy at 298.15 K (kcal/mol): -1647.250658067