Molecule SMILES: CC1OC(C=O)C1CO
Rotational constants A, B, C (GHz): 1.92514, 1.55422, 1.16813
Dipole moment mu (Debye): 4.154
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1149.9395
Zero-point vibrational energy (Hartree): 0.157019
Internal energy at 0 K (Hartree): -460.142389
Internal energy at 298.15 K (Hartree): -460.132776
Enthalpy at 298.15 K (Hartree): -460.131831
Free energy at 298.15 K (Hartree): -460.177541
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -1797.9952626101
Atomization energy at 298.15 K (kcal/mol): -1808.8492857831
Atomization enthalpy at 298.15 K (kcal/mol): -1819.517566292
Atomization free energy at 298.15 K (kcal/mol): -1670.2865134571