Molecule SMILES: NC(=O)C1NCCC1=O
Rotational constants A, B, C (GHz): 2.63514, 1.48068, 0.99238
Dipole moment mu (Debye): 2.5111
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1153.3575
Zero-point vibrational energy (Hartree): 0.136926
Internal energy at 0 K (Hartree): -455.199274
Internal energy at 298.15 K (Hartree): -455.19097
Enthalpy at 298.15 K (Hartree): -455.190025
Free energy at 298.15 K (Hartree): -455.232624
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1673.15862215
Atomization energy at 298.15 K (kcal/mol): -1683.056321607
Atomization enthalpy at 298.15 K (kcal/mol): -1692.538610106
Atomization free energy at 298.15 K (kcal/mol): -1557.329873385