Molecule SMILES: c1nc2n(n1)CCOC2
Rotational constants A, B, C (GHz): 3.65442, 1.62574, 1.17031
Dipole moment mu (Debye): 2.7946
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 994.5431
Zero-point vibrational energy (Hartree): 0.129114
Internal energy at 0 K (Hartree): -434.094775
Internal energy at 298.15 K (Hartree): -434.088164
Enthalpy at 298.15 K (Hartree): -434.08722
Free energy at 298.15 K (Hartree): -434.125956
Heat capacity at 298.15 K (cal/mol K): 25.395
Atomization energy at 0 K (kcal/mol): -1595.656240578
Atomization energy at 298.15 K (kcal/mol): -1605.727760028
Atomization enthalpy at 298.15 K (kcal/mol): -1614.617680031
Atomization free energy at 298.15 K (kcal/mol): -1485.099822431