Molecule SMILES: COCC12CC1COC2
Rotational constants A, B, C (GHz): 4.00228, 0.9546, 0.87243
Dipole moment mu (Debye): 2.3694
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1407.8505
Zero-point vibrational energy (Hartree): 0.182745
Internal energy at 0 K (Hartree): -424.20561
Internal energy at 298.15 K (Hartree): -424.196673
Enthalpy at 298.15 K (Hartree): -424.195729
Free energy at 298.15 K (Hartree): -424.239744
Heat capacity at 298.15 K (cal/mol K): 33.126
Atomization energy at 0 K (kcal/mol): -1974.000241948
Atomization energy at 298.15 K (kcal/mol): -1987.056194202
Atomization enthalpy at 298.15 K (kcal/mol): -1998.91109423
Atomization free energy at 298.15 K (kcal/mol): -1832.5377505331