Molecule SMILES: CC(COC=O)C#N
Rotational constants A, B, C (GHz): 6.04865, 0.91494, 0.83783
Dipole moment mu (Debye): 0.7869
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2967
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1284.2312
Zero-point vibrational energy (Hartree): 0.11717
Internal energy at 0 K (Hartree): -399.836072
Internal energy at 298.15 K (Hartree): -399.827326
Enthalpy at 298.15 K (Hartree): -399.826382
Free energy at 298.15 K (Hartree): -399.870522
Heat capacity at 298.15 K (cal/mol K): 29.317
Atomization energy at 0 K (kcal/mol): -1498.0409405381
Atomization energy at 298.15 K (kcal/mol): -1505.884175529
Atomization enthalpy at 298.15 K (kcal/mol): -1514.1817270361
Atomization free energy at 298.15 K (kcal/mol): -1399.023157883