Molecule SMILES: C1C=CC2COCC=C12
Rotational constants A, B, C (GHz): 3.45103, 1.47032, 1.08829
Dipole moment mu (Debye): 1.4002
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1106.2795
Zero-point vibrational energy (Hartree): 0.162124
Internal energy at 0 K (Hartree): -385.904983
Internal energy at 298.15 K (Hartree): -385.897819
Enthalpy at 298.15 K (Hartree): -385.896874
Free energy at 298.15 K (Hartree): -385.936405
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -1922.3725664821
Atomization energy at 298.15 K (kcal/mol): -1934.7646142141
Atomization enthalpy at 298.15 K (kcal/mol): -1945.432894723
Atomization free energy at 298.15 K (kcal/mol): -1792.835256103