Molecule SMILES: O=CC1CCNC(=O)N1
Rotational constants A, B, C (GHz): 2.64254, 1.36322, 0.94502
Dipole moment mu (Debye): 5.6938
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1192.7772
Zero-point vibrational energy (Hartree): 0.137352
Internal energy at 0 K (Hartree): -455.205704
Internal energy at 298.15 K (Hartree): -455.197253
Enthalpy at 298.15 K (Hartree): -455.196309
Free energy at 298.15 K (Hartree): -455.239472
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1677.1935050201
Atomization energy at 298.15 K (kcal/mol): -1686.9989606541
Atomization enthalpy at 298.15 K (kcal/mol): -1696.481876662
Atomization free energy at 298.15 K (kcal/mol): -1561.627055017