Molecule SMILES: C1COCC12CCOC2
Rotational constants A, B, C (GHz): 3.49873, 1.21755, 1.14372
Dipole moment mu (Debye): 2.4329
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1162.5477
Zero-point vibrational energy (Hartree): 0.185293
Internal energy at 0 K (Hartree): -424.233857
Internal energy at 298.15 K (Hartree): -424.225711
Enthalpy at 298.15 K (Hartree): -424.224767
Free energy at 298.15 K (Hartree): -424.267605
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1991.7254886711
Atomization energy at 298.15 K (kcal/mol): -2005.2778005441
Atomization enthalpy at 298.15 K (kcal/mol): -2017.132700572
Atomization free energy at 298.15 K (kcal/mol): -1850.0207787821