Molecule SMILES: O=COC1C2C3CC2C13
Rotational constants A, B, C (GHz): 6.65348, 0.88021, 0.86155
Dipole moment mu (Debye): 4.1001
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1336.4401
Zero-point vibrational energy (Hartree): 0.135954
Internal energy at 0 K (Hartree): -421.768947
Internal energy at 298.15 K (Hartree): -421.761552
Enthalpy at 298.15 K (Hartree): -421.760607
Free energy at 298.15 K (Hartree): -421.801984
Heat capacity at 298.15 K (cal/mol K): 27.732
Atomization energy at 0 K (kcal/mol): -1700.6755193091
Atomization energy at 298.15 K (kcal/mol): -1711.144879465
Atomization enthalpy at 298.15 K (kcal/mol): -1720.627167964
Atomization free energy at 298.15 K (kcal/mol): -1585.266574065