Molecule SMILES: OC1C=CCC1CC#N
Rotational constants A, B, C (GHz): 3.18785, 1.09673, 0.87901
Dipole moment mu (Debye): 3.9711
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1288.971
Zero-point vibrational energy (Hartree): 0.14854
Internal energy at 0 K (Hartree): -401.974504
Internal energy at 298.15 K (Hartree): -401.965937
Enthalpy at 298.15 K (Hartree): -401.964992
Free energy at 298.15 K (Hartree): -402.008213
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1817.3934483271
Atomization energy at 298.15 K (kcal/mol): -1828.0159206791
Atomization enthalpy at 298.15 K (kcal/mol): -1838.091205183
Atomization free energy at 298.15 K (kcal/mol): -1695.668624998