Molecule SMILES: COCC1C2COC12C
Rotational constants A, B, C (GHz): 2.8864, 1.02991, 0.9214
Dipole moment mu (Debye): 1.5116
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1398.3722
Zero-point vibrational energy (Hartree): 0.180783
Internal energy at 0 K (Hartree): -424.172878
Internal energy at 298.15 K (Hartree): -424.163294
Enthalpy at 298.15 K (Hartree): -424.16235
Free energy at 298.15 K (Hartree): -424.207808
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -1953.4606173601
Atomization energy at 298.15 K (kcal/mol): -1966.110571291
Atomization enthalpy at 298.15 K (kcal/mol): -1977.965471319
Atomization free energy at 298.15 K (kcal/mol): -1812.4976231091