Molecule SMILES: CC1OC(=O)C1CO
Rotational constants A, B, C (GHz): 2.8416, 1.87595, 1.25236
Dipole moment mu (Debye): 3.7586
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 959.256
Zero-point vibrational energy (Hartree): 0.130071
Internal energy at 0 K (Hartree): -420.902774
Internal energy at 298.15 K (Hartree): -420.894738
Enthalpy at 298.15 K (Hartree): -420.893793
Free energy at 298.15 K (Hartree): -420.935452
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1551.8253644371
Atomization energy at 298.15 K (kcal/mol): -1561.0026835621
Atomization enthalpy at 298.15 K (kcal/mol): -1569.892603565
Atomization free energy at 298.15 K (kcal/mol): -1445.062238195