Molecule SMILES: CC12C3OC1COC23
Rotational constants A, B, C (GHz): 3.33693, 2.28842, 2.09322
Dipole moment mu (Debye): 2.3816
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 746.8404
Zero-point vibrational energy (Hartree): 0.131174
Internal energy at 0 K (Hartree): -383.690675
Internal energy at 298.15 K (Hartree): -383.684217
Enthalpy at 298.15 K (Hartree): -383.683272
Free energy at 298.15 K (Hartree): -383.720999
Heat capacity at 298.15 K (cal/mol K): 25.355
Atomization energy at 0 K (kcal/mol): -1555.4071858091
Atomization energy at 298.15 K (kcal/mol): -1565.575341645
Atomization enthalpy at 298.15 K (kcal/mol): -1574.465261648
Atomization free energy at 298.15 K (kcal/mol): -1447.422927053