Molecule SMILES: Cn1nc(nn1)CO
Rotational constants A, B, C (GHz): 6.88664, 1.29602, 1.12739
Dipole moment mu (Debye): 3.3939
Isotropic polarizability alpha (Bohr^3): 59.96
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1016.9545
Zero-point vibrational energy (Hartree): 0.108107
Internal energy at 0 K (Hartree): -412.022211
Internal energy at 298.15 K (Hartree): -412.014533
Enthalpy at 298.15 K (Hartree): -412.013589
Free energy at 298.15 K (Hartree): -412.055257
Heat capacity at 298.15 K (cal/mol K): 26.003
Atomization energy at 0 K (kcal/mol): -1305.365557106
Atomization energy at 298.15 K (kcal/mol): -1312.989163947
Atomization enthalpy at 298.15 K (kcal/mol): -1320.693719449
Atomization free energy at 298.15 K (kcal/mol): -1211.483935616