Molecule SMILES: NC(=O)N1CC1C1CC1
Rotational constants A, B, C (GHz): 3.19534, 1.13255, 0.92009
Dipole moment mu (Debye): 3.0467
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1296.9816
Zero-point vibrational energy (Hartree): 0.159519
Internal energy at 0 K (Hartree): -419.203871
Internal energy at 298.15 K (Hartree): -419.194892
Enthalpy at 298.15 K (Hartree): -419.193948
Free energy at 298.15 K (Hartree): -419.238328
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1812.376513872
Atomization energy at 298.15 K (kcal/mol): -1823.628377751
Atomization enthalpy at 298.15 K (kcal/mol): -1834.297285769
Atomization free energy at 298.15 K (kcal/mol): -1684.12747947