Molecule SMILES: c1coc(n1)OC2CC2
Rotational constants A, B, C (GHz): 5.56256, 0.99186, 0.89412
Dipole moment mu (Debye): 0.3358
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1284.1443
Zero-point vibrational energy (Hartree): 0.125099
Internal energy at 0 K (Hartree): -437.892133
Internal energy at 298.15 K (Hartree): -437.884572
Enthalpy at 298.15 K (Hartree): -437.883628
Free energy at 298.15 K (Hartree): -437.925274
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1629.371671639
Atomization energy at 298.15 K (kcal/mol): -1638.847685048
Atomization enthalpy at 298.15 K (kcal/mol): -1647.737605051
Atomization free energy at 298.15 K (kcal/mol): -1520.405361298