Molecule SMILES: CC1N=C2NCC2C1O
Rotational constants A, B, C (GHz): 3.14288, 1.47362, 1.18889
Dipole moment mu (Debye): 1.6254
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1081.5229
Zero-point vibrational energy (Hartree): 0.160905
Internal energy at 0 K (Hartree): -419.183937
Internal energy at 298.15 K (Hartree): -419.175858
Enthalpy at 298.15 K (Hartree): -419.174914
Free energy at 298.15 K (Hartree): -419.216186
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1799.867749466
Atomization energy at 298.15 K (kcal/mol): -1811.684371445
Atomization enthalpy at 298.15 K (kcal/mol): -1822.353279463
Atomization free energy at 298.15 K (kcal/mol): -1670.233175192