Molecule SMILES: OCC1C=CCC1C#N
Rotational constants A, B, C (GHz): 2.04245, 1.54909, 0.9605
Dipole moment mu (Debye): 2.8366
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1209.3342
Zero-point vibrational energy (Hartree): 0.148409
Internal energy at 0 K (Hartree): -401.968545
Internal energy at 298.15 K (Hartree): -401.959778
Enthalpy at 298.15 K (Hartree): -401.958834
Free energy at 298.15 K (Hartree): -402.002501
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1813.6541221961
Atomization energy at 298.15 K (kcal/mol): -1824.1510927481
Atomization enthalpy at 298.15 K (kcal/mol): -1834.227004761
Atomization free energy at 298.15 K (kcal/mol): -1692.08429359