Molecule SMILES: CCC1(CO1)C(=O)C#N
Rotational constants A, B, C (GHz): 2.54144, 1.36317, 1.05535
Dipole moment mu (Debye): 4.021
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2919
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1156.9998
Zero-point vibrational energy (Hartree): 0.121684
Internal energy at 0 K (Hartree): -437.884834
Internal energy at 298.15 K (Hartree): -437.875597
Enthalpy at 298.15 K (Hartree): -437.874653
Free energy at 298.15 K (Hartree): -437.919393
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1624.7914834481
Atomization energy at 298.15 K (kcal/mol): -1633.2157917731
Atomization enthalpy at 298.15 K (kcal/mol): -1642.1057117761
Atomization free energy at 298.15 K (kcal/mol): -1516.714980869