Molecule SMILES: CCOC12CCC1C2O
Rotational constants A, B, C (GHz): 3.08479, 1.03758, 0.92306
Dipole moment mu (Debye): 0.7917
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1383.3218
Zero-point vibrational energy (Hartree): 0.181024
Internal energy at 0 K (Hartree): -424.185117
Internal energy at 298.15 K (Hartree): -424.175578
Enthalpy at 298.15 K (Hartree): -424.174634
Free energy at 298.15 K (Hartree): -424.219845
Heat capacity at 298.15 K (cal/mol K): 35.496
Atomization energy at 0 K (kcal/mol): -1961.1407000111
Atomization energy at 298.15 K (kcal/mol): -1973.818891847
Atomization enthalpy at 298.15 K (kcal/mol): -1985.673791875
Atomization free energy at 298.15 K (kcal/mol): -1820.0509489421