Molecule SMILES: CC1C=CCC(O)C=C1
Rotational constants A, B, C (GHz): 2.79791, 1.22043, 0.96424
Dipole moment mu (Debye): 1.7673
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1290.1506
Zero-point vibrational energy (Hartree): 0.183405
Internal energy at 0 K (Hartree): -387.095348
Internal energy at 298.15 K (Hartree): -387.086374
Enthalpy at 298.15 K (Hartree): -387.08543
Free energy at 298.15 K (Hartree): -387.129143
Heat capacity at 298.15 K (cal/mol K): 34.739
Atomization energy at 0 K (kcal/mol): -2041.4856973531
Atomization energy at 298.15 K (kcal/mol): -2054.5190592831
Atomization enthalpy at 298.15 K (kcal/mol): -2066.373959311
Atomization free energy at 298.15 K (kcal/mol): -1900.0665040591