Molecule SMILES: OC12C3C1C1(O)C2C31O
Rotational constants A, B, C (GHz): 2.84083, 1.58126, 1.28007
Dipole moment mu (Debye): 1.9395
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 980.8958
Zero-point vibrational energy (Hartree): 0.108759
Internal energy at 0 K (Hartree): -457.625041
Internal energy at 298.15 K (Hartree): -457.616748
Enthalpy at 298.15 K (Hartree): -457.615804
Free energy at 298.15 K (Hartree): -457.657811
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1474.0399763061
Atomization energy at 298.15 K (kcal/mol): -1482.168100383
Atomization enthalpy at 298.15 K (kcal/mol): -1490.465024381
Atomization free energy at 298.15 K (kcal/mol): -1371.578424259