Molecule SMILES: CCC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.91032, 1.46817, 1.36146
Dipole moment mu (Debye): 3.7846
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 977.4421
Zero-point vibrational energy (Hartree): 0.14262
Internal energy at 0 K (Hartree): -363.8593
Internal energy at 298.15 K (Hartree): -363.85174
Enthalpy at 298.15 K (Hartree): -363.850796
Free energy at 298.15 K (Hartree): -363.89145
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1648.949952439
Atomization energy at 298.15 K (kcal/mol): -1659.3151461011
Atomization enthalpy at 298.15 K (kcal/mol): -1668.798689618
Atomization free energy at 298.15 K (kcal/mol): -1535.3739609841