Molecule SMILES: CC1=CCCC1(O)C#N
Rotational constants A, B, C (GHz): 2.00266, 1.60711, 1.32977
Dipole moment mu (Debye): 3.1903
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1085.8321
Zero-point vibrational energy (Hartree): 0.146917
Internal energy at 0 K (Hartree): -401.980051
Internal energy at 298.15 K (Hartree): -401.970962
Enthalpy at 298.15 K (Hartree): -401.970018
Free energy at 298.15 K (Hartree): -402.01371
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -1820.8742407501
Atomization energy at 298.15 K (kcal/mol): -1831.1691534041
Atomization enthalpy at 298.15 K (kcal/mol): -1841.245065417
Atomization free energy at 298.15 K (kcal/mol): -1699.1180419711