Molecule SMILES: ON=C1COC11CC1O
Rotational constants A, B, C (GHz): 2.38371, 1.44805, 1.03428
Dipole moment mu (Debye): 1.8966
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1143.3494
Zero-point vibrational energy (Hartree): 0.121544
Internal energy at 0 K (Hartree): -474.925768
Internal energy at 298.15 K (Hartree): -474.917054
Enthalpy at 298.15 K (Hartree): -474.916109
Free energy at 298.15 K (Hartree): -474.959157
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1513.8020840911
Atomization energy at 298.15 K (kcal/mol): -1522.553952114
Atomization enthalpy at 298.15 K (kcal/mol): -1531.443244608
Atomization free energy at 298.15 K (kcal/mol): -1404.73537231