Molecule SMILES: CCC1(C)C2OC(=O)C12
Rotational constants A, B, C (GHz): 2.74193, 1.29699, 1.10126
Dipole moment mu (Debye): 4.3523
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1182.2874
Zero-point vibrational energy (Hartree): 0.157645
Internal energy at 0 K (Hartree): -423.031782
Internal energy at 298.15 K (Hartree): -423.022835
Enthalpy at 298.15 K (Hartree): -423.02189
Free energy at 298.15 K (Hartree): -423.065688
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1865.2642274101
Atomization energy at 298.15 K (kcal/mol): -1876.5367990861
Atomization enthalpy at 298.15 K (kcal/mol): -1887.205079595
Atomization free energy at 298.15 K (kcal/mol): -1737.0296257151