Molecule SMILES: CC12OC(=O)C3CC1C23
Rotational constants A, B, C (GHz): 2.85463, 1.83104, 1.33345
Dipole moment mu (Debye): 4.4185
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 967.6331
Zero-point vibrational energy (Hartree): 0.137118
Internal energy at 0 K (Hartree): -421.842956
Internal energy at 298.15 K (Hartree): -421.83589
Enthalpy at 298.15 K (Hartree): -421.834945
Free energy at 298.15 K (Hartree): -421.874168
Heat capacity at 298.15 K (cal/mol K): 28.358
Atomization energy at 0 K (kcal/mol): -1747.1168328901
Atomization energy at 298.15 K (kcal/mol): -1757.7926435071
Atomization enthalpy at 298.15 K (kcal/mol): -1767.274932006
Atomization free energy at 298.15 K (kcal/mol): -1630.562683721