Molecule SMILES: C1C(CO1)CCCC#N
Rotational constants A, B, C (GHz): 5.99894, 0.55265, 0.52785
Dipole moment mu (Debye): 3.13
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 2014.2085
Zero-point vibrational energy (Hartree): 0.170857
Internal energy at 0 K (Hartree): -403.14458
Internal energy at 298.15 K (Hartree): -403.134982
Enthalpy at 298.15 K (Hartree): -403.134037
Free energy at 298.15 K (Hartree): -403.18102
Heat capacity at 298.15 K (cal/mol K): 33.216
Atomization energy at 0 K (kcal/mol): -1923.7750490971
Atomization energy at 298.15 K (kcal/mol): -1935.527665158
Atomization enthalpy at 298.15 K (kcal/mol): -1946.788941672
Atomization free energy at 298.15 K (kcal/mol): -1790.392991075