Molecule SMILES: C1C2OC1C1=CNC=C21
Rotational constants A, B, C (GHz): 4.20746, 1.55389, 1.35359
Dipole moment mu (Debye): 2.8293
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 938.6982
Zero-point vibrational energy (Hartree): 0.128245
Internal energy at 0 K (Hartree): -400.724246
Internal energy at 298.15 K (Hartree): -400.718051
Enthalpy at 298.15 K (Hartree): -400.717106
Free energy at 298.15 K (Hartree): -400.754564
Heat capacity at 298.15 K (cal/mol K): 25.98
Atomization energy at 0 K (kcal/mol): -1660.6969209191
Atomization energy at 298.15 K (kcal/mol): -1671.030739131
Atomization enthalpy at 298.15 K (kcal/mol): -1679.920031625
Atomization free energy at 298.15 K (kcal/mol): -1550.2151763431