Molecule SMILES: CC(O)C(CC#N)C#N
Rotational constants A, B, C (GHz): 2.36031, 1.12349, 0.81003
Dipole moment mu (Debye): 7.2936
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.301
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1374.957
Zero-point vibrational energy (Hartree): 0.133862
Internal energy at 0 K (Hartree): -418.031545
Internal energy at 298.15 K (Hartree): -418.02147
Enthalpy at 298.15 K (Hartree): -418.020526
Free energy at 298.15 K (Hartree): -418.067206
Heat capacity at 298.15 K (cal/mol K): 34.984
Atomization energy at 0 K (kcal/mol): -1704.5830178521
Atomization energy at 298.15 K (kcal/mol): -1713.3700263791
Atomization enthalpy at 298.15 K (kcal/mol): -1722.852942387
Atomization free energy at 298.15 K (kcal/mol): -1590.460466058