Molecule SMILES: COCC1COC2CC12
Rotational constants A, B, C (GHz): 3.97343, 0.92891, 0.8328
Dipole moment mu (Debye): 2.2247
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1442.7495
Zero-point vibrational energy (Hartree): 0.182846
Internal energy at 0 K (Hartree): -424.198626
Internal energy at 298.15 K (Hartree): -424.189758
Enthalpy at 298.15 K (Hartree): -424.188814
Free energy at 298.15 K (Hartree): -424.232743
Heat capacity at 298.15 K (cal/mol K): 33.02
Atomization energy at 0 K (kcal/mol): -1969.617719092
Atomization energy at 298.15 K (kcal/mol): -1982.7169694671
Atomization enthalpy at 298.15 K (kcal/mol): -1994.571869495
Atomization free energy at 298.15 K (kcal/mol): -1828.1445600241