Molecule SMILES: Cn1cncc1CO
Rotational constants A, B, C (GHz): 3.35871, 1.83637, 1.20521
Dipole moment mu (Debye): 5.2977
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 964.2542
Zero-point vibrational energy (Hartree): 0.13133
Internal energy at 0 K (Hartree): -379.946094
Internal energy at 298.15 K (Hartree): -379.9379
Enthalpy at 298.15 K (Hartree): -379.936956
Free energy at 298.15 K (Hartree): -379.979736
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1554.809797241
Atomization energy at 298.15 K (kcal/mol): -1563.887969944
Atomization enthalpy at 298.15 K (kcal/mol): -1572.778517456
Atomization free energy at 298.15 K (kcal/mol): -1448.547423181