Molecule SMILES: O=CCC1NCC1=O
Rotational constants A, B, C (GHz): 4.58622, 1.16194, 0.97246
Dipole moment mu (Debye): 3.2503
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1132.4176
Zero-point vibrational energy (Hartree): 0.117101
Internal energy at 0 K (Hartree): -399.794318
Internal energy at 298.15 K (Hartree): -399.786282
Enthalpy at 298.15 K (Hartree): -399.785338
Free energy at 298.15 K (Hartree): -399.828188
Heat capacity at 298.15 K (cal/mol K): 27.63
Atomization energy at 0 K (kcal/mol): -1471.839929752
Atomization energy at 298.15 K (kcal/mol): -1480.128696133
Atomization enthalpy at 298.15 K (kcal/mol): -1488.42624764
Atomization free energy at 298.15 K (kcal/mol): -1372.458191877