Molecule SMILES: O=COC1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.80994, 1.11097, 0.99838
Dipole moment mu (Debye): 4.1499
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1197.5938
Zero-point vibrational energy (Hartree): 0.135255
Internal energy at 0 K (Hartree): -421.761616
Internal energy at 298.15 K (Hartree): -421.753801
Enthalpy at 298.15 K (Hartree): -421.752857
Free energy at 298.15 K (Hartree): -421.795565
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1696.0752508301
Atomization energy at 298.15 K (kcal/mol): -1706.281057206
Atomization enthalpy at 298.15 K (kcal/mol): -1715.763973214
Atomization free energy at 298.15 K (kcal/mol): -1581.238593794