Molecule SMILES: C1CC1OCCC#N
Rotational constants A, B, C (GHz): 8.70765, 0.76361, 0.73534
Dipole moment mu (Debye): 3.7772
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1494.438
Zero-point vibrational energy (Hartree): 0.141217
Internal energy at 0 K (Hartree): -363.852506
Internal energy at 298.15 K (Hartree): -363.843974
Enthalpy at 298.15 K (Hartree): -363.84303
Free energy at 298.15 K (Hartree): -363.88673
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1644.686656293
Atomization energy at 298.15 K (kcal/mol): -1654.441911207
Atomization enthalpy at 298.15 K (kcal/mol): -1663.925454724
Atomization free energy at 298.15 K (kcal/mol): -1532.412118504