Molecule SMILES: CNc1c[nH]c(n1)CO
Rotational constants A, B, C (GHz): 5.95005, 0.8321, 0.74885
Dipole moment mu (Debye): 1.7306
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1507.3122
Zero-point vibrational energy (Hartree): 0.14896
Internal energy at 0 K (Hartree): -435.294542
Internal energy at 298.15 K (Hartree): -435.285369
Enthalpy at 298.15 K (Hartree): -435.284425
Free energy at 298.15 K (Hartree): -435.32887
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1720.669211067
Atomization energy at 298.15 K (kcal/mol): -1730.9101579471
Atomization enthalpy at 298.15 K (kcal/mol): -1740.98606996
Atomization free energy at 298.15 K (kcal/mol): -1598.716601971