Molecule SMILES: C1C23CC=CC12CCO3
Rotational constants A, B, C (GHz): 3.11145, 1.74432, 1.48472
Dipole moment mu (Debye): 1.1332
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 953.4562
Zero-point vibrational energy (Hartree): 0.162007
Internal energy at 0 K (Hartree): -385.88426
Internal energy at 298.15 K (Hartree): -385.87739
Enthalpy at 298.15 K (Hartree): -385.876446
Free energy at 298.15 K (Hartree): -385.915057
Heat capacity at 298.15 K (cal/mol K): 28.863
Atomization energy at 0 K (kcal/mol): -1909.368697475
Atomization energy at 298.15 K (kcal/mol): -1921.9452328531
Atomization enthalpy at 298.15 K (kcal/mol): -1932.614140871
Atomization free energy at 298.15 K (kcal/mol): -1779.4391939711