Molecule SMILES: CC12CCOC(=O)C1O2
Rotational constants A, B, C (GHz): 2.79703, 1.55596, 1.14343
Dipole moment mu (Debye): 5.0889
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1072.0751
Zero-point vibrational energy (Hartree): 0.135946
Internal energy at 0 K (Hartree): -458.986216
Internal energy at 298.15 K (Hartree): -458.978253
Enthalpy at 298.15 K (Hartree): -458.977309
Free energy at 298.15 K (Hartree): -459.018779
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1700.3379194671
Atomization energy at 298.15 K (kcal/mol): -1710.450227002
Atomization enthalpy at 298.15 K (kcal/mol): -1719.93314301
Atomization free energy at 298.15 K (kcal/mol): -1584.375511285