Molecule SMILES: c1c([nH]nn1)C2COC2
Rotational constants A, B, C (GHz): 5.10008, 0.96664, 0.92166
Dipole moment mu (Debye): 3.8184
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1247.8426
Zero-point vibrational energy (Hartree): 0.12682
Internal energy at 0 K (Hartree): -434.036128
Internal energy at 298.15 K (Hartree): -434.028659
Enthalpy at 298.15 K (Hartree): -434.027715
Free energy at 298.15 K (Hartree): -434.069844
Heat capacity at 298.15 K (cal/mol K): 26.731
Atomization energy at 0 K (kcal/mol): -1558.8547202551
Atomization energy at 298.15 K (kcal/mol): -1568.387836983
Atomization enthalpy at 298.15 K (kcal/mol): -1577.277756986
Atomization free energy at 298.15 K (kcal/mol): -1449.8890374231