Molecule SMILES: O=CC12OC3C1CC23
Rotational constants A, B, C (GHz): 4.45095, 1.91675, 1.59944
Dipole moment mu (Debye): 4.2933
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 791.1324
Zero-point vibrational energy (Hartree): 0.106178
Internal energy at 0 K (Hartree): -382.444836
Internal energy at 298.15 K (Hartree): -382.43852
Enthalpy at 298.15 K (Hartree): -382.437576
Free energy at 298.15 K (Hartree): -382.475446
Heat capacity at 298.15 K (cal/mol K): 24.002
Atomization energy at 0 K (kcal/mol): -1401.4836206721
Atomization energy at 298.15 K (kcal/mol): -1409.963777298
Atomization enthalpy at 298.15 K (kcal/mol): -1417.6683328
Atomization free energy at 298.15 K (kcal/mol): -1307.049791262