Molecule SMILES: CC1C(O)C2CC(O)C12
Rotational constants A, B, C (GHz): 2.16341, 1.70091, 1.51046
Dipole moment mu (Debye): 2.541
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1035.2481
Zero-point vibrational energy (Hartree): 0.183349
Internal energy at 0 K (Hartree): -424.193329
Internal energy at 298.15 K (Hartree): -424.184855
Enthalpy at 298.15 K (Hartree): -424.183911
Free energy at 298.15 K (Hartree): -424.225704
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -1966.2938039191
Atomization energy at 298.15 K (kcal/mol): -1979.6402928401
Atomization enthalpy at 298.15 K (kcal/mol): -1991.495192868
Atomization free energy at 298.15 K (kcal/mol): -1823.727524173