Molecule SMILES: NC(=O)N1C2CCC12
Rotational constants A, B, C (GHz): 5.15025, 1.47621, 1.24892
Dipole moment mu (Debye): 3.0395
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 965.4998
Zero-point vibrational energy (Hartree): 0.131419
Internal energy at 0 K (Hartree): -379.913049
Internal energy at 298.15 K (Hartree): -379.905693
Enthalpy at 298.15 K (Hartree): -379.904749
Free energy at 298.15 K (Hartree): -379.94501
Heat capacity at 298.15 K (cal/mol K): 27.817
Atomization energy at 0 K (kcal/mol): -1534.073762336
Atomization energy at 298.15 K (kcal/mol): -1543.677787581
Atomization enthalpy at 298.15 K (kcal/mol): -1552.568335093
Atomization free energy at 298.15 K (kcal/mol): -1426.756545647