Molecule SMILES: NC(=O)N1C2CC1C2
Rotational constants A, B, C (GHz): 4.49521, 1.71636, 1.53973
Dipole moment mu (Debye): 3.2407
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 855.821
Zero-point vibrational energy (Hartree): 0.132104
Internal energy at 0 K (Hartree): -379.88696
Internal energy at 298.15 K (Hartree): -379.88007
Enthalpy at 298.15 K (Hartree): -379.879126
Free energy at 298.15 K (Hartree): -379.918119
Heat capacity at 298.15 K (cal/mol K): 26.814
Atomization energy at 0 K (kcal/mol): -1517.702680035
Atomization energy at 298.15 K (kcal/mol): -1527.599124474
Atomization enthalpy at 298.15 K (kcal/mol): -1536.489671986
Atomization free energy at 298.15 K (kcal/mol): -1409.882201128