Molecule SMILES: c1[nH]nc(n1)C2COC2
Rotational constants A, B, C (GHz): 5.02688, 1.01924, 0.96637
Dipole moment mu (Debye): 3.8743
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1211.0096
Zero-point vibrational energy (Hartree): 0.127524
Internal energy at 0 K (Hartree): -434.065136
Internal energy at 298.15 K (Hartree): -434.057728
Enthalpy at 298.15 K (Hartree): -434.056784
Free energy at 298.15 K (Hartree): -434.098931
Heat capacity at 298.15 K (cal/mol K): 26.532
Atomization energy at 0 K (kcal/mol): -1577.057501327
Atomization energy at 298.15 K (kcal/mol): -1586.6288961041
Atomization enthalpy at 298.15 K (kcal/mol): -1595.518816107
Atomization free energy at 298.15 K (kcal/mol): -1468.1413917061