Molecule SMILES: CC1N=C(N)C2OC12C
Rotational constants A, B, C (GHz): 2.57469, 1.54875, 1.15906
Dipole moment mu (Debye): 1.8921
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1121.97
Zero-point vibrational energy (Hartree): 0.159178
Internal energy at 0 K (Hartree): -419.216269
Internal energy at 298.15 K (Hartree): -419.207484
Enthalpy at 298.15 K (Hartree): -419.20654
Free energy at 298.15 K (Hartree): -419.249072
Heat capacity at 298.15 K (cal/mol K): 34.031
Atomization energy at 0 K (kcal/mol): -1820.156370454
Atomization energy at 298.15 K (kcal/mol): -1831.5299710791
Atomization enthalpy at 298.15 K (kcal/mol): -1842.198879097
Atomization free energy at 298.15 K (kcal/mol): -1690.869436166