Molecule SMILES: O=C1NCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.50351, 1.77834, 1.22994
Dipole moment mu (Debye): 6.2371
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1004.6428
Zero-point vibrational energy (Hartree): 0.126452
Internal energy at 0 K (Hartree): -437.926094
Internal energy at 298.15 K (Hartree): -437.918665
Enthalpy at 298.15 K (Hartree): -437.917721
Free energy at 298.15 K (Hartree): -437.958171
Heat capacity at 298.15 K (cal/mol K): 28.541
Atomization energy at 0 K (kcal/mol): -1650.682504788
Atomization energy at 298.15 K (kcal/mol): -1660.241349385
Atomization enthalpy at 298.15 K (kcal/mol): -1669.131269388
Atomization free energy at 298.15 K (kcal/mol): -1541.048524871