Molecule SMILES: CC(C=O)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.07843, 1.45306, 1.19045
Dipole moment mu (Debye): 1.328
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1120.6598
Zero-point vibrational energy (Hartree): 0.134017
Internal energy at 0 K (Hartree): -417.997191
Internal energy at 298.15 K (Hartree): -417.987734
Enthalpy at 298.15 K (Hartree): -417.986789
Free energy at 298.15 K (Hartree): -418.031938
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1683.025573666
Atomization energy at 298.15 K (kcal/mol): -1692.200382755
Atomization enthalpy at 298.15 K (kcal/mol): -1701.682671254
Atomization free energy at 298.15 K (kcal/mol): -1568.329478646