Molecule SMILES: O=C1CC2CN2C1
Rotational constants A, B, C (GHz): 5.65662, 2.49034, 2.0464
Dipole moment mu (Debye): 1.9409
Isotropic polarizability alpha (Bohr^3): 56.47
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 640.6005
Zero-point vibrational energy (Hartree): 0.114566
Internal energy at 0 K (Hartree): -324.574829
Internal energy at 298.15 K (Hartree): -324.569068
Enthalpy at 298.15 K (Hartree): -324.568124
Free energy at 298.15 K (Hartree): -324.604457
Heat capacity at 298.15 K (cal/mol K): 22.109
Atomization energy at 0 K (kcal/mol): -1374.6325105621
Atomization energy at 298.15 K (kcal/mol): -1383.460307174
Atomization enthalpy at 298.15 K (kcal/mol): -1391.165490185
Atomization free energy at 298.15 K (kcal/mol): -1281.972021586