Molecule SMILES: c1cnc2n(c1=O)CC2
Rotational constants A, B, C (GHz): 2.5695, 2.05705, 1.15929
Dipole moment mu (Debye): 3.095
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 989.376
Zero-point vibrational energy (Hartree): 0.116045
Internal energy at 0 K (Hartree): -416.86436
Internal energy at 298.15 K (Hartree): -416.857662
Enthalpy at 298.15 K (Hartree): -416.856718
Free energy at 298.15 K (Hartree): -416.895533
Heat capacity at 298.15 K (cal/mol K): 25.81
Atomization energy at 0 K (kcal/mol): -1600.015545601
Atomization energy at 298.15 K (kcal/mol): -1609.144546533
Atomization enthalpy at 298.15 K (kcal/mol): -1617.441470531
Atomization free energy at 298.15 K (kcal/mol): -1496.447695187