Molecule SMILES: CC1NCC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.75137, 1.37746, 0.98983
Dipole moment mu (Debye): 3.6989
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1183.3019
Zero-point vibrational energy (Hartree): 0.147149
Internal energy at 0 K (Hartree): -439.125653
Internal energy at 298.15 K (Hartree): -439.117101
Enthalpy at 298.15 K (Hartree): -439.116157
Free energy at 298.15 K (Hartree): -439.159275
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1775.564953405
Atomization energy at 298.15 K (kcal/mol): -1786.196210883
Atomization enthalpy at 298.15 K (kcal/mol): -1796.272122896
Atomization free energy at 298.15 K (kcal/mol): -1653.529513121