Molecule SMILES: CC1NCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.45112, 1.69195, 1.16527
Dipole moment mu (Debye): 3.2906
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1089.6644
Zero-point vibrational energy (Hartree): 0.160955
Internal energy at 0 K (Hartree): -419.198212
Internal energy at 298.15 K (Hartree): -419.190073
Enthalpy at 298.15 K (Hartree): -419.189129
Free energy at 298.15 K (Hartree): -419.230987
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1808.825440441
Atomization energy at 298.15 K (kcal/mol): -1820.60441188
Atomization enthalpy at 298.15 K (kcal/mol): -1831.273319898
Atomization free energy at 298.15 K (kcal/mol): -1679.5209359011