Molecule SMILES: OCC1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.27585, 0.86869, 0.8177
Dipole moment mu (Debye): 5.1695
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1410.9967
Zero-point vibrational energy (Hartree): 0.148417
Internal energy at 0 K (Hartree): -401.968489
Internal energy at 298.15 K (Hartree): -401.95972
Enthalpy at 298.15 K (Hartree): -401.958776
Free energy at 298.15 K (Hartree): -402.002657
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1813.618981692
Atomization energy at 298.15 K (kcal/mol): -1824.1146972261
Atomization enthalpy at 298.15 K (kcal/mol): -1834.190609239
Atomization free energy at 298.15 K (kcal/mol): -1692.1821849941