Molecule SMILES: CC(COC=O)CC#N
Rotational constants A, B, C (GHz): 6.01812, 0.6081, 0.57733
Dipole moment mu (Debye): 3.6833
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1818.4416
Zero-point vibrational energy (Hartree): 0.145398
Internal energy at 0 K (Hartree): -439.12583
Internal energy at 298.15 K (Hartree): -439.115746
Enthalpy at 298.15 K (Hartree): -439.114802
Free energy at 298.15 K (Hartree): -439.162586
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -1775.6760224981
Atomization energy at 298.15 K (kcal/mol): -1785.345936188
Atomization enthalpy at 298.15 K (kcal/mol): -1795.421848201
Atomization free energy at 298.15 K (kcal/mol): -1655.60719542