Molecule SMILES: CC12OC1C(=O)C2CO
Rotational constants A, B, C (GHz): 2.46736, 1.43001, 1.06198
Dipole moment mu (Debye): 3.5778
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1149.0944
Zero-point vibrational energy (Hartree): 0.133636
Internal energy at 0 K (Hartree): -458.934934
Internal energy at 298.15 K (Hartree): -458.92608
Enthalpy at 298.15 K (Hartree): -458.925136
Free energy at 298.15 K (Hartree): -458.968631
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1668.1580029291
Atomization energy at 298.15 K (kcal/mol): -1677.7111999451
Atomization enthalpy at 298.15 K (kcal/mol): -1687.1941159531
Atomization free energy at 298.15 K (kcal/mol): -1552.907189953