Molecule SMILES: OC12C3OC1CC23C=O
Rotational constants A, B, C (GHz): 2.7242, 1.51561, 1.24992
Dipole moment mu (Debye): 3.8251
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1006.5554
Zero-point vibrational energy (Hartree): 0.111162
Internal energy at 0 K (Hartree): -457.692087
Internal energy at 298.15 K (Hartree): -457.684526
Enthalpy at 298.15 K (Hartree): -457.683581
Free energy at 298.15 K (Hartree): -457.724213
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1516.1119447201
Atomization energy at 298.15 K (kcal/mol): -1524.699405385
Atomization enthalpy at 298.15 K (kcal/mol): -1532.995701874
Atomization free energy at 298.15 K (kcal/mol): -1413.246276877