Molecule SMILES: CC12COC11COC1C2
Rotational constants A, B, C (GHz): 2.50142, 1.75571, 1.54199
Dipole moment mu (Debye): 1.8254
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 971.962
Zero-point vibrational energy (Hartree): 0.15914
Internal energy at 0 K (Hartree): -422.965629
Internal energy at 298.15 K (Hartree): -422.957878
Enthalpy at 298.15 K (Hartree): -422.956934
Free energy at 298.15 K (Hartree): -422.997595
Heat capacity at 298.15 K (cal/mol K): 30.567
Atomization energy at 0 K (kcal/mol): -1823.752624533
Atomization energy at 298.15 K (kcal/mol): -1835.775696973
Atomization enthalpy at 298.15 K (kcal/mol): -1846.444604991
Atomization free energy at 298.15 K (kcal/mol): -1694.300655378