Molecule SMILES: CC(C)(O)C12CCC1O2
Rotational constants A, B, C (GHz): 2.78198, 1.32901, 1.20645
Dipole moment mu (Debye): 1.9468
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1156.851
Zero-point vibrational energy (Hartree): 0.180068
Internal energy at 0 K (Hartree): -424.197204
Internal energy at 298.15 K (Hartree): -424.187773
Enthalpy at 298.15 K (Hartree): -424.186829
Free energy at 298.15 K (Hartree): -424.231045
Heat capacity at 298.15 K (cal/mol K): 36.56
Atomization energy at 0 K (kcal/mol): -1968.7254012941
Atomization energy at 298.15 K (kcal/mol): -1981.471364102
Atomization enthalpy at 298.15 K (kcal/mol): -1993.32626413
Atomization free energy at 298.15 K (kcal/mol): -1827.079049742