Molecule SMILES: OC1C(O)C2C3CC3C12
Rotational constants A, B, C (GHz): 2.45638, 1.7525, 1.57649
Dipole moment mu (Debye): 2.1126
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 954.4876
Zero-point vibrational energy (Hartree): 0.16045
Internal energy at 0 K (Hartree): -422.957155
Internal energy at 298.15 K (Hartree): -422.949547
Enthalpy at 298.15 K (Hartree): -422.948602
Free energy at 298.15 K (Hartree): -422.988731
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1818.4351132671
Atomization energy at 298.15 K (kcal/mol): -1830.547919494
Atomization enthalpy at 298.15 K (kcal/mol): -1841.216200003
Atomization free energy at 298.15 K (kcal/mol): -1688.738415602