Molecule SMILES: CC12CC3C1OC23C
Rotational constants A, B, C (GHz): 2.7641, 2.26847, 2.09829
Dipole moment mu (Debye): 1.7352
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 808.1773
Zero-point vibrational energy (Hartree): 0.152441
Internal energy at 0 K (Hartree): -347.72824
Internal energy at 298.15 K (Hartree): -347.7208
Enthalpy at 298.15 K (Hartree): -347.719856
Free energy at 298.15 K (Hartree): -347.759309
Heat capacity at 298.15 K (cal/mol K): 29.244
Atomization energy at 0 K (kcal/mol): -1715.3127942431
Atomization energy at 298.15 K (kcal/mol): -1726.6424692381
Atomization enthalpy at 298.15 K (kcal/mol): -1736.71900876
Atomization free energy at 298.15 K (kcal/mol): -1594.681091592