Molecule SMILES: CCC1=CCOC1C#N
Rotational constants A, B, C (GHz): 1.93336, 1.56124, 1.01452
Dipole moment mu (Debye): 4.4903
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1222.831
Zero-point vibrational energy (Hartree): 0.147404
Internal energy at 0 K (Hartree): -401.967349
Internal energy at 298.15 K (Hartree): -401.958359
Enthalpy at 298.15 K (Hartree): -401.957415
Free energy at 298.15 K (Hartree): -402.001965
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1812.9036214321
Atomization energy at 298.15 K (kcal/mol): -1823.260657477
Atomization enthalpy at 298.15 K (kcal/mol): -1833.33656949
Atomization free energy at 298.15 K (kcal/mol): -1691.747948766