Molecule SMILES: CC1(C)C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.24446, 1.60374, 1.52521
Dipole moment mu (Debye): 4.39
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 889.8279
Zero-point vibrational energy (Hartree): 0.129189
Internal energy at 0 K (Hartree): -383.744665
Internal energy at 298.15 K (Hartree): -383.737131
Enthalpy at 298.15 K (Hartree): -383.736187
Free energy at 298.15 K (Hartree): -383.776096
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -1589.2863967191
Atomization energy at 298.15 K (kcal/mol): -1598.779352871
Atomization enthalpy at 298.15 K (kcal/mol): -1607.669900383
Atomization free energy at 298.15 K (kcal/mol): -1481.996790426