Molecule SMILES: COC(=O)C12CCC1O2
Rotational constants A, B, C (GHz): 3.7074, 1.15327, 0.96312
Dipole moment mu (Debye): 3.1007
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1234.3758
Zero-point vibrational energy (Hartree): 0.134436
Internal energy at 0 K (Hartree): -458.952395
Internal energy at 298.15 K (Hartree): -458.943728
Enthalpy at 298.15 K (Hartree): -458.942784
Free energy at 298.15 K (Hartree): -458.986564
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1679.1149375781
Atomization energy at 298.15 K (kcal/mol): -1688.785478777
Atomization enthalpy at 298.15 K (kcal/mol): -1698.268394785
Atomization free energy at 298.15 K (kcal/mol): -1564.16030885