Molecule SMILES: CC(O)C12CCC1O2
Rotational constants A, B, C (GHz): 3.69987, 1.57648, 1.41806
Dipole moment mu (Debye): 1.4701
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 957.512
Zero-point vibrational energy (Hartree): 0.15224
Internal energy at 0 K (Hartree): -384.902607
Internal energy at 298.15 K (Hartree): -384.894358
Enthalpy at 298.15 K (Hartree): -384.893414
Free energy at 298.15 K (Hartree): -384.935238
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1688.053803283
Atomization energy at 298.15 K (kcal/mol): -1698.875195988
Atomization enthalpy at 298.15 K (kcal/mol): -1708.95173551
Atomization free energy at 298.15 K (kcal/mol): -1568.146246018