Molecule SMILES: CC1NC2C1NCC2=O
Rotational constants A, B, C (GHz): 3.08705, 1.39639, 1.18228
Dipole moment mu (Debye): 3.5121
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1096.7037
Zero-point vibrational energy (Hartree): 0.160867
Internal energy at 0 K (Hartree): -419.198251
Internal energy at 298.15 K (Hartree): -419.190102
Enthalpy at 298.15 K (Hartree): -419.189158
Free energy at 298.15 K (Hartree): -419.231025
Heat capacity at 298.15 K (cal/mol K): 31.437
Atomization energy at 0 K (kcal/mol): -1808.849913292
Atomization energy at 298.15 K (kcal/mol): -1820.6226096411
Atomization enthalpy at 298.15 K (kcal/mol): -1831.291517659
Atomization free energy at 298.15 K (kcal/mol): -1679.544781243