Molecule SMILES: CC(OC=O)C#N
Rotational constants A, B, C (GHz): 4.43147, 1.73713, 1.31906
Dipole moment mu (Debye): 4.1997
Isotropic polarizability alpha (Bohr^3): 52.59
HOMO energy (Hartree): -0.3
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 852.8656
Zero-point vibrational energy (Hartree): 0.088119
Internal energy at 0 K (Hartree): -360.542928
Internal energy at 298.15 K (Hartree): -360.535412
Enthalpy at 298.15 K (Hartree): -360.534468
Free energy at 298.15 K (Hartree): -360.575597
Heat capacity at 298.15 K (cal/mol K): 24.694
Atomization energy at 0 K (kcal/mol): -1218.2811131041
Atomization energy at 298.15 K (kcal/mol): -1224.229898424
Atomization enthalpy at 298.15 K (kcal/mol): -1230.749089425
Atomization free energy at 298.15 K (kcal/mol): -1140.643817097