Molecule SMILES: NC(=O)CN1C2CC1C2
Rotational constants A, B, C (GHz): 4.11601, 0.9963, 0.90371
Dipole moment mu (Debye): 3.9727
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1313.7097
Zero-point vibrational energy (Hartree): 0.159992
Internal energy at 0 K (Hartree): -419.161914
Internal energy at 298.15 K (Hartree): -419.153585
Enthalpy at 298.15 K (Hartree): -419.152641
Free energy at 298.15 K (Hartree): -419.195745
Heat capacity at 298.15 K (cal/mol K): 31.916
Atomization energy at 0 K (kcal/mol): -1786.048118759
Atomization energy at 298.15 K (kcal/mol): -1797.707863488
Atomization enthalpy at 298.15 K (kcal/mol): -1808.376771506
Atomization free energy at 298.15 K (kcal/mol): -1657.406263723