Molecule SMILES: CC12CC3OC1(C=O)C23
Rotational constants A, B, C (GHz): 2.67898, 1.6607, 1.20655
Dipole moment mu (Debye): 4.7902
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1038.9593
Zero-point vibrational energy (Hartree): 0.134427
Internal energy at 0 K (Hartree): -421.770138
Internal energy at 298.15 K (Hartree): -421.762305
Enthalpy at 298.15 K (Hartree): -421.761361
Free energy at 298.15 K (Hartree): -421.802378
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1701.422882528
Atomization energy at 298.15 K (kcal/mol): -1711.6173937421
Atomization enthalpy at 298.15 K (kcal/mol): -1721.1003097501
Atomization free energy at 298.15 K (kcal/mol): -1585.513812611