Molecule SMILES: CN=c1[nH]c(n[nH]1)CO
Rotational constants A, B, C (GHz): 4.76011, 0.91248, 0.79337
Dipole moment mu (Debye): 1.7558
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1426.5863
Zero-point vibrational energy (Hartree): 0.136347
Internal energy at 0 K (Hartree): -451.326832
Internal energy at 298.15 K (Hartree): -451.317501
Enthalpy at 298.15 K (Hartree): -451.316557
Free energy at 298.15 K (Hartree): -451.361416
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -1592.327305333
Atomization energy at 298.15 K (kcal/mol): -1601.579925538
Atomization enthalpy at 298.15 K (kcal/mol): -1611.062841546
Atomization free energy at 298.15 K (kcal/mol): -1476.912712508