Molecule SMILES: c1c(ncn1CC#N)O
Rotational constants A, B, C (GHz): 4.26353, 0.95802, 0.8572
Dipole moment mu (Debye): 3.3385
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1283.9938
Zero-point vibrational energy (Hartree): 0.102315
Internal energy at 0 K (Hartree): -432.905609
Internal energy at 298.15 K (Hartree): -432.897709
Enthalpy at 298.15 K (Hartree): -432.896765
Free energy at 298.15 K (Hartree): -432.939153
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1477.2954929981
Atomization energy at 298.15 K (kcal/mol): -1484.7810478591
Atomization enthalpy at 298.15 K (kcal/mol): -1492.484975852
Atomization free energy at 298.15 K (kcal/mol): -1381.59284039