Molecule SMILES: C1C=C(CO1)CCC#N
Rotational constants A, B, C (GHz): 5.92689, 0.68145, 0.64121
Dipole moment mu (Debye): 2.9201
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1683.3923
Zero-point vibrational energy (Hartree): 0.147826
Internal energy at 0 K (Hartree): -401.967498
Internal energy at 298.15 K (Hartree): -401.958556
Enthalpy at 298.15 K (Hartree): -401.957612
Free energy at 298.15 K (Hartree): -402.002674
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1812.997120273
Atomization energy at 298.15 K (kcal/mol): -1823.38427675
Atomization enthalpy at 298.15 K (kcal/mol): -1833.460188763
Atomization free energy at 298.15 K (kcal/mol): -1692.1928526471