Molecule SMILES: O=CC1NC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.58237, 1.43202, 0.98911
Dipole moment mu (Debye): 4.8206
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1153.8061
Zero-point vibrational energy (Hartree): 0.124468
Internal energy at 0 K (Hartree): -437.937212
Internal energy at 298.15 K (Hartree): -437.929116
Enthalpy at 298.15 K (Hartree): -437.928172
Free energy at 298.15 K (Hartree): -437.970864
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1657.65914985
Atomization energy at 298.15 K (kcal/mol): -1666.799445944
Atomization enthalpy at 298.15 K (kcal/mol): -1675.689365947
Atomization free energy at 298.15 K (kcal/mol): -1549.013496608