Molecule SMILES: CC1C2OCOC1C2C
Rotational constants A, B, C (GHz): 2.29292, 1.67712, 1.41553
Dipole moment mu (Debye): 1.6282
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1063.6446
Zero-point vibrational energy (Hartree): 0.183292
Internal energy at 0 K (Hartree): -424.206599
Internal energy at 298.15 K (Hartree): -424.198104
Enthalpy at 298.15 K (Hartree): -424.19716
Free energy at 298.15 K (Hartree): -424.239219
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1974.620848349
Atomization energy at 298.15 K (kcal/mol): -1987.954159581
Atomization enthalpy at 298.15 K (kcal/mol): -1999.809059609
Atomization free energy at 298.15 K (kcal/mol): -1832.208308308