Molecule SMILES: C1Cn2c1nc(n2)CO
Rotational constants A, B, C (GHz): 5.36375, 1.06612, 0.92076
Dipole moment mu (Debye): 5.003
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1235.8997
Zero-point vibrational energy (Hartree): 0.126474
Internal energy at 0 K (Hartree): -434.047436
Internal energy at 298.15 K (Hartree): -434.039627
Enthalpy at 298.15 K (Hartree): -434.038683
Free energy at 298.15 K (Hartree): -434.080786
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1565.950592027
Atomization energy at 298.15 K (kcal/mol): -1575.270355695
Atomization enthalpy at 298.15 K (kcal/mol): -1584.160275698
Atomization free energy at 298.15 K (kcal/mol): -1456.7552409011