Molecule SMILES: CC1NC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.86409, 1.53221, 1.08764
Dipole moment mu (Debye): 3.7236
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1122.4644
Zero-point vibrational energy (Hartree): 0.161313
Internal energy at 0 K (Hartree): -419.227032
Internal energy at 298.15 K (Hartree): -419.218873
Enthalpy at 298.15 K (Hartree): -419.217929
Free energy at 298.15 K (Hartree): -419.259632
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1826.910249821
Atomization energy at 298.15 K (kcal/mol): -1838.67667108
Atomization enthalpy at 298.15 K (kcal/mol): -1849.345579098
Atomization free energy at 298.15 K (kcal/mol): -1697.4959312061