Molecule SMILES: CC1C=CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.31394, 1.54534, 1.22647
Dipole moment mu (Debye): 3.2793
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1088.5456
Zero-point vibrational energy (Hartree): 0.146986
Internal energy at 0 K (Hartree): -401.972815
Internal energy at 298.15 K (Hartree): -401.964002
Enthalpy at 298.15 K (Hartree): -401.963058
Free energy at 298.15 K (Hartree): -402.005979
Heat capacity at 298.15 K (cal/mol K): 33.432
Atomization energy at 0 K (kcal/mol): -1816.3335856261
Atomization energy at 298.15 K (kcal/mol): -1826.8016907641
Atomization enthalpy at 298.15 K (kcal/mol): -1836.877602777
Atomization free energy at 298.15 K (kcal/mol): -1694.2667698921