Molecule SMILES: Cn1c(c(cn1)N)CO
Rotational constants A, B, C (GHz): 2.10292, 1.68671, 0.99654
Dipole moment mu (Debye): 2.1399
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1180.1477
Zero-point vibrational energy (Hartree): 0.148624
Internal energy at 0 K (Hartree): -435.273592
Internal energy at 298.15 K (Hartree): -435.264135
Enthalpy at 298.15 K (Hartree): -435.263191
Free energy at 298.15 K (Hartree): -435.307987
Heat capacity at 298.15 K (cal/mol K): 33.909
Atomization energy at 0 K (kcal/mol): -1707.522897517
Atomization energy at 298.15 K (kcal/mol): -1717.585631841
Atomization enthalpy at 298.15 K (kcal/mol): -1727.661543854
Atomization free energy at 298.15 K (kcal/mol): -1585.612331524