Molecule SMILES: Cn1cc(nc1)COC
Rotational constants A, B, C (GHz): 4.50687, 0.85321, 0.72724
Dipole moment mu (Debye): 2.6546
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1574.3091
Zero-point vibrational energy (Hartree): 0.159398
Internal energy at 0 K (Hartree): -419.231911
Internal energy at 298.15 K (Hartree): -419.222411
Enthalpy at 298.15 K (Hartree): -419.221467
Free energy at 298.15 K (Hartree): -419.267558
Heat capacity at 298.15 K (cal/mol K): 32.79
Atomization energy at 0 K (kcal/mol): -1829.9718662321
Atomization energy at 298.15 K (kcal/mol): -1840.896797922
Atomization enthalpy at 298.15 K (kcal/mol): -1851.56570594
Atomization free energy at 298.15 K (kcal/mol): -1702.4695675401