Molecule SMILES: OC12C3C1C1(O)C3C21O
Rotational constants A, B, C (GHz): 2.59929, 1.72055, 1.3645
Dipole moment mu (Debye): 1.458
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 950.7073
Zero-point vibrational energy (Hartree): 0.109761
Internal energy at 0 K (Hartree): -457.62635
Internal energy at 298.15 K (Hartree): -457.618474
Enthalpy at 298.15 K (Hartree): -457.61753
Free energy at 298.15 K (Hartree): -457.658104
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1474.8613855871
Atomization energy at 298.15 K (kcal/mol): -1483.251180917
Atomization enthalpy at 298.15 K (kcal/mol): -1491.548104915
Atomization free energy at 298.15 K (kcal/mol): -1371.7622843961