Molecule SMILES: CC1(C=CCC1O)C#N
Rotational constants A, B, C (GHz): 2.2402, 1.55523, 1.3177
Dipole moment mu (Debye): 4.1144
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1062.1398
Zero-point vibrational energy (Hartree): 0.147522
Internal energy at 0 K (Hartree): -401.973654
Internal energy at 298.15 K (Hartree): -401.964943
Enthalpy at 298.15 K (Hartree): -401.963999
Free energy at 298.15 K (Hartree): -402.006711
Heat capacity at 298.15 K (cal/mol K): 33.17
Atomization energy at 0 K (kcal/mol): -1816.8600656771
Atomization energy at 298.15 K (kcal/mol): -1827.3921767331
Atomization enthalpy at 298.15 K (kcal/mol): -1837.468088746
Atomization free energy at 298.15 K (kcal/mol): -1694.7261064801