Molecule SMILES: CCC1OCC1C#N
Rotational constants A, B, C (GHz): 3.03188, 1.61655, 1.16789
Dipole moment mu (Debye): 2.7858
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1037.8116
Zero-point vibrational energy (Hartree): 0.141952
Internal energy at 0 K (Hartree): -363.862718
Internal energy at 298.15 K (Hartree): -363.854403
Enthalpy at 298.15 K (Hartree): -363.853459
Free energy at 298.15 K (Hartree): -363.896289
Heat capacity at 298.15 K (cal/mol K): 29.2
Atomization energy at 0 K (kcal/mol): -1651.094778201
Atomization energy at 298.15 K (kcal/mol): -1660.986202568
Atomization enthalpy at 298.15 K (kcal/mol): -1670.469746085
Atomization free energy at 298.15 K (kcal/mol): -1538.410477035