Molecule SMILES: NC(=O)C1(CN1)C1CC1
Rotational constants A, B, C (GHz): 2.59022, 1.45454, 1.06661
Dipole moment mu (Debye): 3.2004
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1155.5181
Zero-point vibrational energy (Hartree): 0.160281
Internal energy at 0 K (Hartree): -419.206194
Internal energy at 298.15 K (Hartree): -419.197346
Enthalpy at 298.15 K (Hartree): -419.196402
Free energy at 298.15 K (Hartree): -419.239983
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1813.834217279
Atomization energy at 298.15 K (kcal/mol): -1825.168284837
Atomization enthalpy at 298.15 K (kcal/mol): -1835.837192855
Atomization free energy at 298.15 K (kcal/mol): -1685.166006865