Molecule SMILES: Cc1[nH]nc(n1)COC
Rotational constants A, B, C (GHz): 4.757, 0.83934, 0.75272
Dipole moment mu (Debye): 2.5178
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1546.0713
Zero-point vibrational energy (Hartree): 0.147757
Internal energy at 0 K (Hartree): -435.288405
Internal energy at 298.15 K (Hartree): -435.278948
Enthalpy at 298.15 K (Hartree): -435.278004
Free energy at 298.15 K (Hartree): -435.324945
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1716.818188334
Atomization energy at 298.15 K (kcal/mol): -1726.8809226581
Atomization enthalpy at 298.15 K (kcal/mol): -1736.956834671
Atomization free energy at 298.15 K (kcal/mol): -1596.253629146