Molecule SMILES: O=COC12C3CC1OC23
Rotational constants A, B, C (GHz): 4.29838, 1.10037, 1.03838
Dipole moment mu (Debye): 2.6513
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1141.8207
Zero-point vibrational energy (Hartree): 0.111769
Internal energy at 0 K (Hartree): -457.699942
Internal energy at 298.15 K (Hartree): -457.692663
Enthalpy at 298.15 K (Hartree): -457.691719
Free energy at 298.15 K (Hartree): -457.732467
Heat capacity at 298.15 K (cal/mol K): 27.051
Atomization energy at 0 K (kcal/mol): -1521.0410279151
Atomization energy at 298.15 K (kcal/mol): -1529.8054461181
Atomization enthalpy at 298.15 K (kcal/mol): -1538.102370116
Atomization free energy at 298.15 K (kcal/mol): -1418.425736163