Molecule SMILES: Cn1cc(cn1)COC
Rotational constants A, B, C (GHz): 4.53276, 0.84086, 0.72134
Dipole moment mu (Debye): 1.8624
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1583.4313
Zero-point vibrational energy (Hartree): 0.159383
Internal energy at 0 K (Hartree): -419.214345
Internal energy at 298.15 K (Hartree): -419.204796
Enthalpy at 298.15 K (Hartree): -419.203852
Free energy at 298.15 K (Hartree): -419.250766
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1818.949043138
Atomization energy at 298.15 K (kcal/mol): -1829.8432268871
Atomization enthalpy at 298.15 K (kcal/mol): -1840.512134905
Atomization free energy at 298.15 K (kcal/mol): -1691.9324364121