Molecule SMILES: c1c([nH]cn1)C2COC2
Rotational constants A, B, C (GHz): 4.98969, 0.96581, 0.91705
Dipole moment mu (Debye): 3.8914
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1272.7193
Zero-point vibrational energy (Hartree): 0.138807
Internal energy at 0 K (Hartree): -418.016724
Internal energy at 298.15 K (Hartree): -418.009076
Enthalpy at 298.15 K (Hartree): -418.008132
Free energy at 298.15 K (Hartree): -418.050957
Heat capacity at 298.15 K (cal/mol K): 27.835
Atomization energy at 0 K (kcal/mol): -1695.2827069631
Atomization energy at 298.15 K (kcal/mol): -1705.592679833
Atomization enthalpy at 298.15 K (kcal/mol): -1715.075595841
Atomization free energy at 298.15 K (kcal/mol): -1580.264072317