Molecule SMILES: ON=C1CCC1CC#N
Rotational constants A, B, C (GHz): 2.28209, 1.21304, 0.83191
Dipole moment mu (Debye): 4.4635
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1338.7344
Zero-point vibrational energy (Hartree): 0.135055
Internal energy at 0 K (Hartree): -417.969669
Internal energy at 298.15 K (Hartree): -417.960655
Enthalpy at 298.15 K (Hartree): -417.959711
Free energy at 298.15 K (Hartree): -418.004383
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1665.7552709681
Atomization energy at 298.15 K (kcal/mol): -1675.208066544
Atomization enthalpy at 298.15 K (kcal/mol): -1684.690982552
Atomization free energy at 298.15 K (kcal/mol): -1551.038468151