Molecule SMILES: O=CN1CCCC1C#N
Rotational constants A, B, C (GHz): 2.03257, 1.60035, 0.95462
Dipole moment mu (Debye): 5.0502
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1195.3488
Zero-point vibrational energy (Hartree): 0.137618
Internal energy at 0 K (Hartree): -418.055754
Internal energy at 298.15 K (Hartree): -418.047361
Enthalpy at 298.15 K (Hartree): -418.046417
Free energy at 298.15 K (Hartree): -418.089727
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1719.774383233
Atomization energy at 298.15 K (kcal/mol): -1729.616861898
Atomization enthalpy at 298.15 K (kcal/mol): -1739.099777906
Atomization free energy at 298.15 K (kcal/mol): -1604.592596247