Molecule SMILES: Cn1ncc(n1)CO
Rotational constants A, B, C (GHz): 6.59021, 1.27121, 1.09256
Dipole moment mu (Debye): 1.5331
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1053.5855
Zero-point vibrational energy (Hartree): 0.119792
Internal energy at 0 K (Hartree): -395.979081
Internal energy at 298.15 K (Hartree): -395.971032
Enthalpy at 298.15 K (Hartree): -395.970088
Free energy at 298.15 K (Hartree): -396.013127
Heat capacity at 298.15 K (cal/mol K): 27.14
Atomization energy at 0 K (kcal/mol): -1426.90526528
Atomization energy at 298.15 K (kcal/mol): -1435.185246535
Atomization enthalpy at 298.15 K (kcal/mol): -1443.482798042
Atomization free energy at 298.15 K (kcal/mol): -1327.273778823