Molecule SMILES: C1C2C=CC3CC12CO3
Rotational constants A, B, C (GHz): 2.49498, 2.20697, 1.59778
Dipole moment mu (Debye): 1.6233
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 904.0414
Zero-point vibrational energy (Hartree): 0.162881
Internal energy at 0 K (Hartree): -385.861199
Internal energy at 298.15 K (Hartree): -385.854695
Enthalpy at 298.15 K (Hartree): -385.853751
Free energy at 298.15 K (Hartree): -385.891538
Heat capacity at 298.15 K (cal/mol K): 28.14
Atomization energy at 0 K (kcal/mol): -1894.8977124261
Atomization energy at 298.15 K (kcal/mol): -1907.7039160981
Atomization enthalpy at 298.15 K (kcal/mol): -1918.372824116
Atomization free energy at 298.15 K (kcal/mol): -1764.6808098001