Molecule SMILES: O=C1CC2CN2C(=O)C1
Rotational constants A, B, C (GHz): 2.70878, 1.62293, 1.12907
Dipole moment mu (Debye): 3.1115
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1041.9819
Zero-point vibrational energy (Hartree): 0.124859
Internal energy at 0 K (Hartree): -437.915514
Internal energy at 298.15 K (Hartree): -437.908027
Enthalpy at 298.15 K (Hartree): -437.907083
Free energy at 298.15 K (Hartree): -437.947999
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1644.043459568
Atomization energy at 298.15 K (kcal/mol): -1653.5659086431
Atomization enthalpy at 298.15 K (kcal/mol): -1662.455828646
Atomization free energy at 298.15 K (kcal/mol): -1534.6655033231