Molecule SMILES: CCC1(CC1O)C#N
Rotational constants A, B, C (GHz): 2.48223, 1.79703, 1.27399
Dipole moment mu (Debye): 4.5395
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1003.9745
Zero-point vibrational energy (Hartree): 0.140834
Internal energy at 0 K (Hartree): -363.864629
Internal energy at 298.15 K (Hartree): -363.855873
Enthalpy at 298.15 K (Hartree): -363.854929
Free energy at 298.15 K (Hartree): -363.897797
Heat capacity at 298.15 K (cal/mol K): 31.708
Atomization energy at 0 K (kcal/mol): -1652.2939479
Atomization energy at 298.15 K (kcal/mol): -1661.908640798
Atomization enthalpy at 298.15 K (kcal/mol): -1671.392184315
Atomization free energy at 298.15 K (kcal/mol): -1539.3567606071