Molecule SMILES: CN1C(=O)CCC1=O
Rotational constants A, B, C (GHz): 3.098, 2.2388, 1.33174
Dipole moment mu (Debye): 1.4483
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 876.9641
Zero-point vibrational energy (Hartree): 0.119601
Internal energy at 0 K (Hartree): -399.892913
Internal energy at 298.15 K (Hartree): -399.885193
Enthalpy at 298.15 K (Hartree): -399.884249
Free energy at 298.15 K (Hartree): -399.926076
Heat capacity at 298.15 K (cal/mol K): 26.803
Atomization energy at 0 K (kcal/mol): -1533.7091796071
Atomization energy at 298.15 K (kcal/mol): -1542.196238832
Atomization enthalpy at 298.15 K (kcal/mol): -1550.493790339
Atomization free energy at 298.15 K (kcal/mol): -1433.883792869