Molecule SMILES: O=C1CC2NC2C1
Rotational constants A, B, C (GHz): 5.54162, 2.48999, 2.02966
Dipole moment mu (Debye): 3.9632
Isotropic polarizability alpha (Bohr^3): 56.71
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 644.1789
Zero-point vibrational energy (Hartree): 0.114987
Internal energy at 0 K (Hartree): -324.58309
Internal energy at 298.15 K (Hartree): -324.577341
Enthalpy at 298.15 K (Hartree): -324.576397
Free energy at 298.15 K (Hartree): -324.612718
Heat capacity at 298.15 K (cal/mol K): 22.202
Atomization energy at 0 K (kcal/mol): -1379.8163624111
Atomization energy at 298.15 K (kcal/mol): -1388.651689131
Atomization enthalpy at 298.15 K (kcal/mol): -1396.356872142
Atomization free energy at 298.15 K (kcal/mol): -1287.155873435