Molecule SMILES: c1[nH]c2c(n1)COC2
Rotational constants A, B, C (GHz): 4.98397, 2.04869, 1.47888
Dipole moment mu (Debye): 3.8472
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 791.6592
Zero-point vibrational energy (Hartree): 0.110862
Internal energy at 0 K (Hartree): -378.740848
Internal energy at 298.15 K (Hartree): -378.734716
Enthalpy at 298.15 K (Hartree): -378.733772
Free energy at 298.15 K (Hartree): -378.771284
Heat capacity at 298.15 K (cal/mol K): 22.896
Atomization energy at 0 K (kcal/mol): -1426.3587049411
Atomization energy at 298.15 K (kcal/mol): -1434.953695714
Atomization enthalpy at 298.15 K (kcal/mol): -1442.658251216
Atomization free energy at 298.15 K (kcal/mol): -1331.455498799