Molecule SMILES: c1nnnn1C2COC2
Rotational constants A, B, C (GHz): 4.88814, 1.09761, 1.03127
Dipole moment mu (Debye): 4.5751
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1130.6335
Zero-point vibrational energy (Hartree): 0.114384
Internal energy at 0 K (Hartree): -450.073268
Internal energy at 298.15 K (Hartree): -450.066018
Enthalpy at 298.15 K (Hartree): -450.065074
Free energy at 298.15 K (Hartree): -450.10673
Heat capacity at 298.15 K (cal/mol K): 25.411
Atomization energy at 0 K (kcal/mol): -1433.556233171
Atomization energy at 298.15 K (kcal/mol): -1442.337594117
Atomization enthalpy at 298.15 K (kcal/mol): -1450.634518115
Atomization free energy at 298.15 K (kcal/mol): -1330.80853702