Molecule SMILES: OC1C2C3CC1C23C#N
Rotational constants A, B, C (GHz): 3.84915, 1.24133, 1.1457
Dipole moment mu (Debye): 4.113
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1072.869
Zero-point vibrational energy (Hartree): 0.125716
Internal energy at 0 K (Hartree): -400.714564
Internal energy at 298.15 K (Hartree): -400.707212
Enthalpy at 298.15 K (Hartree): -400.706268
Free energy at 298.15 K (Hartree): -400.746321
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1654.6213787811
Atomization energy at 298.15 K (kcal/mol): -1664.2291690801
Atomization enthalpy at 298.15 K (kcal/mol): -1673.119089083
Atomization free energy at 298.15 K (kcal/mol): -1545.0426196561