Molecule SMILES: c1c2c(n[nH]1)OCOC2
Rotational constants A, B, C (GHz): 3.69969, 1.611, 1.15784
Dipole moment mu (Debye): 3.4574
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 984.9705
Zero-point vibrational energy (Hartree): 0.116831
Internal energy at 0 K (Hartree): -453.957228
Internal energy at 298.15 K (Hartree): -453.950659
Enthalpy at 298.15 K (Hartree): -453.949715
Free energy at 298.15 K (Hartree): -453.988196
Heat capacity at 298.15 K (cal/mol K): 25.698
Atomization energy at 0 K (kcal/mol): -1521.61519865
Atomization energy at 298.15 K (kcal/mol): -1530.824520734
Atomization enthalpy at 298.15 K (kcal/mol): -1539.121444732
Atomization free energy at 298.15 K (kcal/mol): -1417.6626852191