Molecule SMILES: CC1OC1CCCC#N
Rotational constants A, B, C (GHz): 5.31108, 0.56237, 0.54229
Dipole moment mu (Debye): 5.2824
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 2015.2918
Zero-point vibrational energy (Hartree): 0.169393
Internal energy at 0 K (Hartree): -403.153306
Internal energy at 298.15 K (Hartree): -403.143267
Enthalpy at 298.15 K (Hartree): -403.142322
Free energy at 298.15 K (Hartree): -403.189718
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1929.2506926311
Atomization energy at 298.15 K (kcal/mol): -1940.726577223
Atomization enthalpy at 298.15 K (kcal/mol): -1951.987853737
Atomization free energy at 298.15 K (kcal/mol): -1795.8510643571