Molecule SMILES: CC12CC3OC1C(=O)C23
Rotational constants A, B, C (GHz): 2.53627, 1.98573, 1.46483
Dipole moment mu (Debye): 3.4007
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 929.3084
Zero-point vibrational energy (Hartree): 0.13639
Internal energy at 0 K (Hartree): -421.796564
Internal energy at 298.15 K (Hartree): -421.789453
Enthalpy at 298.15 K (Hartree): -421.788509
Free energy at 298.15 K (Hartree): -421.827866
Heat capacity at 298.15 K (cal/mol K): 28.549
Atomization energy at 0 K (kcal/mol): -1718.0054353621
Atomization energy at 298.15 K (kcal/mol): -1728.653008074
Atomization enthalpy at 298.15 K (kcal/mol): -1738.135924082
Atomization free energy at 298.15 K (kcal/mol): -1601.507762003