Molecule SMILES: Cc1[nH]c(cn1)COC
Rotational constants A, B, C (GHz): 4.24317, 0.86544, 0.74086
Dipole moment mu (Debye): 3.6257
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1558.3466
Zero-point vibrational energy (Hartree): 0.159437
Internal energy at 0 K (Hartree): -419.243943
Internal energy at 298.15 K (Hartree): -419.234464
Enthalpy at 298.15 K (Hartree): -419.233519
Free energy at 298.15 K (Hartree): -419.279347
Heat capacity at 298.15 K (cal/mol K): 33.213
Atomization energy at 0 K (kcal/mol): -1837.52205452
Atomization energy at 298.15 K (kcal/mol): -1848.4601638991
Atomization enthalpy at 298.15 K (kcal/mol): -1859.128444408
Atomization free energy at 298.15 K (kcal/mol): -1709.867271141