Molecule SMILES: CC1=CCC(O)C1C#N
Rotational constants A, B, C (GHz): 2.06037, 1.75686, 1.06984
Dipole moment mu (Debye): 4.6924
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1137.5838
Zero-point vibrational energy (Hartree): 0.147445
Internal energy at 0 K (Hartree): -401.98011
Internal energy at 298.15 K (Hartree): -401.971256
Enthalpy at 298.15 K (Hartree): -401.970312
Free energy at 298.15 K (Hartree): -402.013674
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -1820.9112637811
Atomization energy at 298.15 K (kcal/mol): -1831.35364105
Atomization enthalpy at 298.15 K (kcal/mol): -1841.429553063
Atomization free energy at 298.15 K (kcal/mol): -1699.095451647