Molecule SMILES: O=C1C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.94007, 2.34924, 1.9398
Dipole moment mu (Debye): 3.462
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 704.8496
Zero-point vibrational energy (Hartree): 0.108327
Internal energy at 0 K (Hartree): -382.496435
Internal energy at 298.15 K (Hartree): -382.490703
Enthalpy at 298.15 K (Hartree): -382.489759
Free energy at 298.15 K (Hartree): -382.52623
Heat capacity at 298.15 K (cal/mol K): 22.651
Atomization energy at 0 K (kcal/mol): -1433.8624575631
Atomization energy at 298.15 K (kcal/mol): -1442.7090794451
Atomization enthalpy at 298.15 K (kcal/mol): -1450.413634947
Atomization free energy at 298.15 K (kcal/mol): -1338.917208318