Molecule SMILES: CNC(=O)N1CCC1
Rotational constants A, B, C (GHz): 4.9188, 1.30991, 1.07268
Dipole moment mu (Debye): 3.6967
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1118.7262
Zero-point vibrational energy (Hartree): 0.154601
Internal energy at 0 K (Hartree): -381.142593
Internal energy at 298.15 K (Hartree): -381.133843
Enthalpy at 298.15 K (Hartree): -381.132898
Free energy at 298.15 K (Hartree): -381.176596
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1677.772068318
Atomization energy at 298.15 K (kcal/mol): -1688.278451505
Atomization enthalpy at 298.15 K (kcal/mol): -1698.354363518
Atomization free energy at 298.15 K (kcal/mol): -1558.365263235