Molecule SMILES: CC(O)C1NCC1=O
Rotational constants A, B, C (GHz): 3.10274, 1.7002, 1.43661
Dipole moment mu (Debye): 2.6625
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 940.7194
Zero-point vibrational energy (Hartree): 0.140636
Internal energy at 0 K (Hartree): -400.987335
Internal energy at 298.15 K (Hartree): -400.9789
Enthalpy at 298.15 K (Hartree): -400.977956
Free energy at 298.15 K (Hartree): -401.020532
Heat capacity at 298.15 K (cal/mol K): 30.697
Atomization energy at 0 K (kcal/mol): -1592.617214491
Atomization energy at 298.15 K (kcal/mol): -1602.432710269
Atomization enthalpy at 298.15 K (kcal/mol): -1611.916253786
Atomization free energy at 298.15 K (kcal/mol): -1479.442201287