Molecule SMILES: COC12CC3COC1C23
Rotational constants A, B, C (GHz): 3.57067, 1.35189, 1.24543
Dipole moment mu (Debye): 0.8956
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1077.0005
Zero-point vibrational energy (Hartree): 0.159932
Internal energy at 0 K (Hartree): -422.980618
Internal energy at 298.15 K (Hartree): -422.972865
Enthalpy at 298.15 K (Hartree): -422.971921
Free energy at 298.15 K (Hartree): -423.012954
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1833.1583569341
Atomization energy at 298.15 K (kcal/mol): -1845.180174356
Atomization enthalpy at 298.15 K (kcal/mol): -1855.849082374
Atomization free energy at 298.15 K (kcal/mol): -1703.938566109