Molecule SMILES: CNc1cn[nH]c1CO
Rotational constants A, B, C (GHz): 2.59844, 1.22834, 0.8648
Dipole moment mu (Debye): 2.333
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1324.4235
Zero-point vibrational energy (Hartree): 0.149338
Internal energy at 0 K (Hartree): -435.266239
Internal energy at 298.15 K (Hartree): -435.25709
Enthalpy at 298.15 K (Hartree): -435.256146
Free energy at 298.15 K (Hartree): -435.300859
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1702.90882384
Atomization energy at 298.15 K (kcal/mol): -1713.164830936
Atomization enthalpy at 298.15 K (kcal/mol): -1723.240742949
Atomization free energy at 298.15 K (kcal/mol): -1581.139447372