Molecule SMILES: O=C1C2NC2C2CN12
Rotational constants A, B, C (GHz): 3.24083, 2.73811, 1.82499
Dipole moment mu (Debye): 4.5626
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 718.6221
Zero-point vibrational energy (Hartree): 0.109461
Internal energy at 0 K (Hartree): -378.685915
Internal energy at 298.15 K (Hartree): -378.680043
Enthalpy at 298.15 K (Hartree): -378.679099
Free energy at 298.15 K (Hartree): -378.715759
Heat capacity at 298.15 K (cal/mol K): 23.306
Atomization energy at 0 K (kcal/mol): -1391.8877530441
Atomization energy at 298.15 K (kcal/mol): -1400.6458961571
Atomization enthalpy at 298.15 K (kcal/mol): -1408.350451659
Atomization free energy at 298.15 K (kcal/mol): -1296.613061574