Molecule SMILES: OC1CC1OCCC#N
Rotational constants A, B, C (GHz): 4.5841, 0.67842, 0.63593
Dipole moment mu (Debye): 3.6248
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1716.2302
Zero-point vibrational energy (Hartree): 0.145855
Internal energy at 0 K (Hartree): -439.06319
Internal energy at 298.15 K (Hartree): -439.053642
Enthalpy at 298.15 K (Hartree): -439.052698
Free energy at 298.15 K (Hartree): -439.09884
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1736.3688587381
Atomization energy at 298.15 K (kcal/mol): -1746.3751172521
Atomization enthalpy at 298.15 K (kcal/mol): -1756.451029265
Atomization free energy at 298.15 K (kcal/mol): -1615.606006706