Molecule SMILES: CCC1(O)C2COC12C
Rotational constants A, B, C (GHz): 2.41047, 1.47336, 1.13999
Dipole moment mu (Debye): 2.0926
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1180.2181
Zero-point vibrational energy (Hartree): 0.180099
Internal energy at 0 K (Hartree): -424.187836
Internal energy at 298.15 K (Hartree): -424.178157
Enthalpy at 298.15 K (Hartree): -424.177213
Free energy at 298.15 K (Hartree): -424.22182
Heat capacity at 298.15 K (cal/mol K): 36.698
Atomization energy at 0 K (kcal/mol): -1962.8468969821
Atomization energy at 298.15 K (kcal/mol): -1975.437237558
Atomization enthalpy at 298.15 K (kcal/mol): -1987.292137586
Atomization free energy at 298.15 K (kcal/mol): -1821.290279217