Molecule SMILES: C1C(=O)CN1CCC=O
Rotational constants A, B, C (GHz): 6.43767, 0.61487, 0.58509
Dipole moment mu (Debye): 1.8234
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1802.4903
Zero-point vibrational energy (Hartree): 0.144705
Internal energy at 0 K (Hartree): -439.07725
Internal energy at 298.15 K (Hartree): -439.067976
Enthalpy at 298.15 K (Hartree): -439.067032
Free energy at 298.15 K (Hartree): -439.112923
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1745.191635278
Atomization energy at 298.15 K (kcal/mol): -1755.3698312581
Atomization enthalpy at 298.15 K (kcal/mol): -1765.445743271
Atomization free energy at 298.15 K (kcal/mol): -1624.4432159531