Molecule SMILES: CC(=O)C1(O)COC1=O
Rotational constants A, B, C (GHz): 2.32077, 1.46984, 1.34592
Dipole moment mu (Debye): 3.1404
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1029.1942
Zero-point vibrational energy (Hartree): 0.109426
Internal energy at 0 K (Hartree): -494.932603
Internal energy at 298.15 K (Hartree): -494.923499
Enthalpy at 298.15 K (Hartree): -494.922555
Free energy at 298.15 K (Hartree): -494.967106
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1530.3620466011
Atomization energy at 298.15 K (kcal/mol): -1537.98063337
Atomization enthalpy at 298.15 K (kcal/mol): -1546.277557368
Atomization free energy at 298.15 K (kcal/mol): -1428.731943979