Molecule SMILES: CN1CCC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.01917, 1.3912, 0.98231
Dipole moment mu (Debye): 3.8835
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1160.8357
Zero-point vibrational energy (Hartree): 0.138025
Internal energy at 0 K (Hartree): -455.237047
Internal energy at 298.15 K (Hartree): -455.228692
Enthalpy at 298.15 K (Hartree): -455.227748
Free energy at 298.15 K (Hartree): -455.270345
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1696.8615196071
Atomization energy at 298.15 K (kcal/mol): -1706.7272161051
Atomization enthalpy at 298.15 K (kcal/mol): -1716.210132113
Atomization free energy at 298.15 K (kcal/mol): -1581.000140374