Molecule SMILES: CCC1C2OCOC12C
Rotational constants A, B, C (GHz): 2.22511, 1.48863, 1.23493
Dipole moment mu (Debye): 1.2246
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1163.2299
Zero-point vibrational energy (Hartree): 0.181608
Internal energy at 0 K (Hartree): -424.213089
Internal energy at 298.15 K (Hartree): -424.20385
Enthalpy at 298.15 K (Hartree): -424.202906
Free energy at 298.15 K (Hartree): -424.247595
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1978.6933817591
Atomization energy at 298.15 K (kcal/mol): -1991.559826295
Atomization enthalpy at 298.15 K (kcal/mol): -2003.414726323
Atomization free energy at 298.15 K (kcal/mol): -1837.464323692