Molecule SMILES: NC(=O)CC1CN2CC12
Rotational constants A, B, C (GHz): 4.34479, 0.92458, 0.83547
Dipole moment mu (Debye): 4.7737
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1384.2846
Zero-point vibrational energy (Hartree): 0.159404
Internal energy at 0 K (Hartree): -419.192739
Internal energy at 298.15 K (Hartree): -419.183615
Enthalpy at 298.15 K (Hartree): -419.18267
Free energy at 298.15 K (Hartree): -419.228333
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -1805.3910836841
Atomization energy at 298.15 K (kcal/mol): -1816.551958758
Atomization enthalpy at 298.15 K (kcal/mol): -1827.220239267
Atomization free energy at 298.15 K (kcal/mol): -1677.855527015