Molecule SMILES: CCOC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.47083, 0.98038, 0.97198
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1362.3067
Zero-point vibrational energy (Hartree): 0.182306
Internal energy at 0 K (Hartree): -424.215412
Internal energy at 298.15 K (Hartree): -424.206577
Enthalpy at 298.15 K (Hartree): -424.205632
Free energy at 298.15 K (Hartree): -424.249582
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1980.1510851661
Atomization energy at 298.15 K (kcal/mol): -1993.2710433381
Atomization enthalpy at 298.15 K (kcal/mol): -2005.125315857
Atomization free energy at 298.15 K (kcal/mol): -1838.711184075