Molecule SMILES: CC(=O)COCC#N
Rotational constants A, B, C (GHz): 7.12118, 0.82626, 0.7511
Dipole moment mu (Debye): 6.5149
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1430.0544
Zero-point vibrational energy (Hartree): 0.115192
Internal energy at 0 K (Hartree): -399.808043
Internal energy at 298.15 K (Hartree): -399.798794
Enthalpy at 298.15 K (Hartree): -399.797849
Free energy at 298.15 K (Hartree): -399.843929
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1480.4524907771
Atomization energy at 298.15 K (kcal/mol): -1487.980088741
Atomization enthalpy at 298.15 K (kcal/mol): -1496.277012739
Atomization free energy at 298.15 K (kcal/mol): -1382.335811046