Molecule SMILES: CC12OC1C1C2OC1=O
Rotational constants A, B, C (GHz): 4.0708, 1.383, 1.27383
Dipole moment mu (Debye): 5.4015
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 993.456
Zero-point vibrational energy (Hartree): 0.111637
Internal energy at 0 K (Hartree): -457.736021
Internal energy at 298.15 K (Hartree): -457.728791
Enthalpy at 298.15 K (Hartree): -457.727847
Free energy at 298.15 K (Hartree): -457.767652
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1543.6809251261
Atomization energy at 298.15 K (kcal/mol): -1552.47609127
Atomization enthalpy at 298.15 K (kcal/mol): -1560.773015268
Atomization free energy at 298.15 K (kcal/mol): -1440.5046403281