Molecule SMILES: O=CC(=O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.17813, 1.39093, 1.01548
Dipole moment mu (Debye): 3.1575
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.1253
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1139.0752
Zero-point vibrational energy (Hartree): 0.073367
Internal energy at 0 K (Hartree): -435.46056
Internal energy at 298.15 K (Hartree): -435.451456
Enthalpy at 298.15 K (Hartree): -435.450511
Free energy at 298.15 K (Hartree): -435.495574
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1359.2409698101
Atomization energy at 298.15 K (kcal/mol): -1364.194525856
Atomization enthalpy at 298.15 K (kcal/mol): -1370.71183433
Atomization free energy at 298.15 K (kcal/mol): -1278.19190737