Molecule SMILES: CCC(CC=O)CC#N
Rotational constants A, B, C (GHz): 3.16383, 0.83781, 0.73334
Dipole moment mu (Debye): 2.3813
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1541.3418
Zero-point vibrational energy (Hartree): 0.168586
Internal energy at 0 K (Hartree): -403.179779
Internal energy at 298.15 K (Hartree): -403.169344
Enthalpy at 298.15 K (Hartree): -403.1684
Free energy at 298.15 K (Hartree): -403.216669
Heat capacity at 298.15 K (cal/mol K): 36.12
Atomization energy at 0 K (kcal/mol): -1945.8627383881
Atomization energy at 298.15 K (kcal/mol): -1957.0901294161
Atomization enthalpy at 298.15 K (kcal/mol): -1968.352033439
Atomization free energy at 298.15 K (kcal/mol): -1812.7630594161