Molecule SMILES: CC1OC(OC1C)C=O
Rotational constants A, B, C (GHz): 3.18759, 1.12219, 0.92527
Dipole moment mu (Debye): 4.0393
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1293.1842
Zero-point vibrational energy (Hartree): 0.157076
Internal energy at 0 K (Hartree): -460.176347
Internal energy at 298.15 K (Hartree): -460.167028
Enthalpy at 298.15 K (Hartree): -460.166084
Free energy at 298.15 K (Hartree): -460.211086
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1819.3042132321
Atomization energy at 298.15 K (kcal/mol): -1830.3427240511
Atomization enthalpy at 298.15 K (kcal/mol): -1841.0116320691
Atomization free energy at 298.15 K (kcal/mol): -1691.3363028621