Molecule SMILES: CC1OC2(CO)COC12
Rotational constants A, B, C (GHz): 2.92699, 1.33753, 1.09839
Dipole moment mu (Debye): 1.6595
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1155.062
Zero-point vibrational energy (Hartree): 0.158295
Internal energy at 0 K (Hartree): -460.11871
Internal energy at 298.15 K (Hartree): -460.10999
Enthalpy at 298.15 K (Hartree): -460.109045
Free energy at 298.15 K (Hartree): -460.152307
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1783.1364769991
Atomization energy at 298.15 K (kcal/mol): -1794.5508657091
Atomization enthalpy at 298.15 K (kcal/mol): -1805.219146218
Atomization free energy at 298.15 K (kcal/mol): -1654.451951351