Molecule SMILES: OC1CC2(CC2C#N)C1
Rotational constants A, B, C (GHz): 3.49156, 0.97725, 0.85886
Dipole moment mu (Debye): 3.4636
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1343.1675
Zero-point vibrational energy (Hartree): 0.147272
Internal energy at 0 K (Hartree): -401.936957
Internal energy at 298.15 K (Hartree): -401.928347
Enthalpy at 298.15 K (Hartree): -401.927402
Free energy at 298.15 K (Hartree): -401.970604
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1793.8323679041
Atomization energy at 298.15 K (kcal/mol): -1804.4278573691
Atomization enthalpy at 298.15 K (kcal/mol): -1814.503141873
Atomization free energy at 298.15 K (kcal/mol): -1672.0686390171