Molecule SMILES: CC12C3OC(CC1=O)C23
Rotational constants A, B, C (GHz): 2.5482, 2.01074, 1.38336
Dipole moment mu (Debye): 3.2123
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 946.477
Zero-point vibrational energy (Hartree): 0.135912
Internal energy at 0 K (Hartree): -421.817365
Internal energy at 298.15 K (Hartree): -421.809982
Enthalpy at 298.15 K (Hartree): -421.809037
Free energy at 298.15 K (Hartree): -421.849025
Heat capacity at 298.15 K (cal/mol K): 29.066
Atomization energy at 0 K (kcal/mol): -1731.0582500711
Atomization energy at 298.15 K (kcal/mol): -1741.535140335
Atomization enthalpy at 298.15 K (kcal/mol): -1751.017428834
Atomization free energy at 298.15 K (kcal/mol): -1614.785224934