Molecule SMILES: CC(CC=O)C#N
Rotational constants A, B, C (GHz): 6.26198, 1.36444, 1.19241
Dipole moment mu (Debye): 2.3599
Isotropic polarizability alpha (Bohr^3): 58.72
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 940.0741
Zero-point vibrational energy (Hartree): 0.111437
Internal energy at 0 K (Hartree): -324.603558
Internal energy at 298.15 K (Hartree): -324.595663
Enthalpy at 298.15 K (Hartree): -324.594719
Free energy at 298.15 K (Hartree): -324.636362
Heat capacity at 298.15 K (cal/mol K): 26.519
Atomization energy at 0 K (kcal/mol): -1392.6602166231
Atomization energy at 298.15 K (kcal/mol): -1400.1489090291
Atomization enthalpy at 298.15 K (kcal/mol): -1407.85409204
Atomization free energy at 298.15 K (kcal/mol): -1301.9926962311