Molecule SMILES: O=C1C2NC2C1C#N
Rotational constants A, B, C (GHz): 3.23168, 2.0475, 1.45754
Dipole moment mu (Debye): 6.2164
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 816.5125
Zero-point vibrational energy (Hartree): 0.084044
Internal energy at 0 K (Hartree): -377.493135
Internal energy at 298.15 K (Hartree): -377.486539
Enthalpy at 298.15 K (Hartree): -377.485594
Free energy at 298.15 K (Hartree): -377.524216
Heat capacity at 298.15 K (cal/mol K): 24
Atomization energy at 0 K (kcal/mol): -1271.259187938
Atomization energy at 298.15 K (kcal/mol): -1277.785909047
Atomization enthalpy at 298.15 K (kcal/mol): -1284.30384503
Atomization free energy at 298.15 K (kcal/mol): -1190.1316868731