Molecule SMILES: CC1(O)CCC2COC12
Rotational constants A, B, C (GHz): 2.54789, 1.64136, 1.32504
Dipole moment mu (Debye): 1.7673
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1059.4909
Zero-point vibrational energy (Hartree): 0.183
Internal energy at 0 K (Hartree): -424.228222
Internal energy at 298.15 K (Hartree): -424.219686
Enthalpy at 298.15 K (Hartree): -424.218742
Free energy at 298.15 K (Hartree): -424.260786
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1988.1894754561
Atomization energy at 298.15 K (kcal/mol): -2001.4970588191
Atomization enthalpy at 298.15 K (kcal/mol): -2013.351958847
Atomization free energy at 298.15 K (kcal/mol): -1845.741794911