Molecule SMILES: CC12OC3C1C2OC3=O
Rotational constants A, B, C (GHz): 4.16212, 1.44602, 1.31465
Dipole moment mu (Debye): 4.9512
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 965.3663
Zero-point vibrational energy (Hartree): 0.112783
Internal energy at 0 K (Hartree): -457.752236
Internal energy at 298.15 K (Hartree): -457.745355
Enthalpy at 298.15 K (Hartree): -457.744411
Free energy at 298.15 K (Hartree): -457.783398
Heat capacity at 298.15 K (cal/mol K): 26.948
Atomization energy at 0 K (kcal/mol): -1553.8559835611
Atomization energy at 298.15 K (kcal/mol): -1562.870150346
Atomization enthalpy at 298.15 K (kcal/mol): -1571.167074344
Atomization free energy at 298.15 K (kcal/mol): -1450.385397042