Molecule SMILES: O=C1CC(N1)C1CN1
Rotational constants A, B, C (GHz): 5.15844, 1.32371, 1.25504
Dipole moment mu (Debye): 3.4503
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 983.7808
Zero-point vibrational energy (Hartree): 0.131886
Internal energy at 0 K (Hartree): -379.912392
Internal energy at 298.15 K (Hartree): -379.905131
Enthalpy at 298.15 K (Hartree): -379.904187
Free energy at 298.15 K (Hartree): -379.944337
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1533.661488923
Atomization energy at 298.15 K (kcal/mol): -1543.325127523
Atomization enthalpy at 298.15 K (kcal/mol): -1552.215675035
Atomization free energy at 298.15 K (kcal/mol): -1426.3342320901