Molecule SMILES: NC(=O)C1COCCN1
Rotational constants A, B, C (GHz): 3.33618, 1.10794, 0.96991
Dipole moment mu (Debye): 2.2452
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1253.1068
Zero-point vibrational energy (Hartree): 0.1615
Internal energy at 0 K (Hartree): -456.369689
Internal energy at 298.15 K (Hartree): -456.361025
Enthalpy at 298.15 K (Hartree): -456.360081
Free energy at 298.15 K (Hartree): -456.403415
Heat capacity at 298.15 K (cal/mol K): 32.685
Atomization energy at 0 K (kcal/mol): -1779.752948471
Atomization energy at 298.15 K (kcal/mol): -1791.201850176
Atomization enthalpy at 298.15 K (kcal/mol): -1801.870758194
Atomization free energy at 298.15 K (kcal/mol): -1650.789181318