Molecule SMILES: CC1OC(=O)CC1CO
Rotational constants A, B, C (GHz): 2.03603, 1.47716, 0.98288
Dipole moment mu (Debye): 4.4736
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1228.9238
Zero-point vibrational energy (Hartree): 0.159147
Internal energy at 0 K (Hartree): -460.210973
Internal energy at 298.15 K (Hartree): -460.202004
Enthalpy at 298.15 K (Hartree): -460.20106
Free energy at 298.15 K (Hartree): -460.244803
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1841.0323398661
Atomization energy at 298.15 K (kcal/mol): -1852.290478835
Atomization enthalpy at 298.15 K (kcal/mol): -1862.959386853
Atomization free energy at 298.15 K (kcal/mol): -1712.494023815