Molecule SMILES: CC1C2OC11CC(O)C21
Rotational constants A, B, C (GHz): 2.80301, 1.50446, 1.32143
Dipole moment mu (Debye): 2.8329
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1049.7758
Zero-point vibrational energy (Hartree): 0.157395
Internal energy at 0 K (Hartree): -422.870929
Internal energy at 298.15 K (Hartree): -422.862739
Enthalpy at 298.15 K (Hartree): -422.861795
Free energy at 298.15 K (Hartree): -422.903
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1764.3275222331
Atomization energy at 298.15 K (kcal/mol): -1776.075118222
Atomization enthalpy at 298.15 K (kcal/mol): -1786.74402624
Atomization free energy at 298.15 K (kcal/mol): -1634.9414415231