Molecule SMILES: [O-]C(=O)CN1CC[NH+]=C1
Rotational constants A, B, C (GHz): 3.22371, 0.86423, 0.81516
Dipole moment mu (Debye): 2.4406
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.1452
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.1453
Electronic spatial extent r2 (Bohr^2): 1434.1071
Zero-point vibrational energy (Hartree): 0.133299
Internal energy at 0 K (Hartree): -455.141398
Internal energy at 298.15 K (Hartree): -455.131415
Enthalpy at 298.15 K (Hartree): -455.130471
Free energy at 298.15 K (Hartree): -455.178921
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1636.840911266
Atomization energy at 298.15 K (kcal/mol): -1645.6850231121
Atomization enthalpy at 298.15 K (kcal/mol): -1655.16793912
Atomization free energy at 298.15 K (kcal/mol): -1523.630757558