Molecule SMILES: C(CC(C#N)C#N)C=O
Rotational constants A, B, C (GHz): 2.75499, 0.80817, 0.65071
Dipole moment mu (Debye): 1.7059
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1598.0576
Zero-point vibrational energy (Hartree): 0.110578
Internal energy at 0 K (Hartree): -416.833032
Internal energy at 298.15 K (Hartree): -416.823538
Enthalpy at 298.15 K (Hartree): -416.822594
Free energy at 298.15 K (Hartree): -416.869049
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1580.3569436491
Atomization energy at 298.15 K (kcal/mol): -1587.731429417
Atomization enthalpy at 298.15 K (kcal/mol): -1596.028353415
Atomization free energy at 298.15 K (kcal/mol): -1479.8287468311