Molecule SMILES: CC(=O)CCC#N
Rotational constants A, B, C (GHz): 8.24003, 1.18295, 1.05444
Dipole moment mu (Debye): 3.8066
Isotropic polarizability alpha (Bohr^3): 58.65
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1043.3686
Zero-point vibrational energy (Hartree): 0.111245
Internal energy at 0 K (Hartree): -324.619773
Internal energy at 298.15 K (Hartree): -324.611667
Enthalpy at 298.15 K (Hartree): -324.610723
Free energy at 298.15 K (Hartree): -324.653631
Heat capacity at 298.15 K (cal/mol K): 26.728
Atomization energy at 0 K (kcal/mol): -1402.8352750581
Atomization energy at 298.15 K (kcal/mol): -1410.191563065
Atomization enthalpy at 298.15 K (kcal/mol): -1417.896746076
Atomization free energy at 298.15 K (kcal/mol): -1312.829149152