Molecule SMILES: CC1(O)C=CCC1C#N
Rotational constants A, B, C (GHz): 2.25942, 1.59496, 1.17852
Dipole moment mu (Debye): 4.2911
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1093.0678
Zero-point vibrational energy (Hartree): 0.146881
Internal energy at 0 K (Hartree): -401.977898
Internal energy at 298.15 K (Hartree): -401.968964
Enthalpy at 298.15 K (Hartree): -401.96802
Free energy at 298.15 K (Hartree): -402.01139
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1819.523213873
Atomization energy at 298.15 K (kcal/mol): -1829.9153904221
Atomization enthalpy at 298.15 K (kcal/mol): -1839.991302435
Atomization free energy at 298.15 K (kcal/mol): -1697.662221091