Molecule SMILES: O=CC1CN1CCC#N
Rotational constants A, B, C (GHz): 3.88395, 0.69551, 0.61884
Dipole moment mu (Debye): 3.6437
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1707.7217
Zero-point vibrational energy (Hartree): 0.13442
Internal energy at 0 K (Hartree): -417.994383
Internal energy at 298.15 K (Hartree): -417.985179
Enthalpy at 298.15 K (Hartree): -417.984234
Free energy at 298.15 K (Hartree): -418.029687
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1681.2635283941
Atomization energy at 298.15 K (kcal/mol): -1690.59709726
Atomization enthalpy at 298.15 K (kcal/mol): -1700.079385759
Atomization free energy at 298.15 K (kcal/mol): -1566.916955887