Molecule SMILES: COC1COC2CC12
Rotational constants A, B, C (GHz): 4.25001, 1.60644, 1.32946
Dipole moment mu (Debye): 1.2093
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 958.3332
Zero-point vibrational energy (Hartree): 0.154244
Internal energy at 0 K (Hartree): -384.90956
Internal energy at 298.15 K (Hartree): -384.90201
Enthalpy at 298.15 K (Hartree): -384.901065
Free energy at 298.15 K (Hartree): -384.941567
Heat capacity at 298.15 K (cal/mol K): 28.295
Atomization energy at 0 K (kcal/mol): -1692.41687336
Atomization energy at 298.15 K (kcal/mol): -1703.6768948561
Atomization enthalpy at 298.15 K (kcal/mol): -1713.752806869
Atomization free energy at 298.15 K (kcal/mol): -1572.117750479