Molecule SMILES: CC1(O)C2C3C(O)C3C12
Rotational constants A, B, C (GHz): 2.9058, 1.4628, 1.14848
Dipole moment mu (Debye): 1.1446
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1098.5487
Zero-point vibrational energy (Hartree): 0.157323
Internal energy at 0 K (Hartree): -422.924169
Internal energy at 298.15 K (Hartree): -422.915541
Enthalpy at 298.15 K (Hartree): -422.914596
Free energy at 298.15 K (Hartree): -422.95682
Heat capacity at 298.15 K (cal/mol K): 34.414
Atomization energy at 0 K (kcal/mol): -1797.7361013931
Atomization energy at 298.15 K (kcal/mol): -1809.2088484401
Atomization enthalpy at 298.15 K (kcal/mol): -1819.877128949
Atomization free energy at 298.15 K (kcal/mol): -1668.7139759031