Molecule SMILES: CC1=CCC(O)C11CN1
Rotational constants A, B, C (GHz): 2.11071, 1.76061, 1.18951
Dipole moment mu (Debye): 2.9278
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1116.2455
Zero-point vibrational energy (Hartree): 0.171168
Internal energy at 0 K (Hartree): -403.137021
Internal energy at 298.15 K (Hartree): -403.128171
Enthalpy at 298.15 K (Hartree): -403.127227
Free energy at 298.15 K (Hartree): -403.170409
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1919.0317085661
Atomization energy at 298.15 K (kcal/mol): -1931.2537013591
Atomization enthalpy at 298.15 K (kcal/mol): -1942.515605382
Atomization free energy at 298.15 K (kcal/mol): -1783.7344930761