Molecule SMILES: NC1(CCCC1O)C#N
Rotational constants A, B, C (GHz): 2.1032, 1.52217, 1.22233
Dipole moment mu (Debye): 3.9671
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1116.8257
Zero-point vibrational energy (Hartree): 0.161174
Internal energy at 0 K (Hartree): -419.229224
Internal energy at 298.15 K (Hartree): -419.22038
Enthalpy at 298.15 K (Hartree): -419.219435
Free energy at 298.15 K (Hartree): -419.262969
Heat capacity at 298.15 K (cal/mol K): 33.761
Atomization energy at 0 K (kcal/mol): -1828.285749549
Atomization energy at 298.15 K (kcal/mol): -1839.622327143
Atomization enthalpy at 298.15 K (kcal/mol): -1850.290607652
Atomization free energy at 298.15 K (kcal/mol): -1699.589928739