Molecule SMILES: CC1NC(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.73871, 1.38304, 0.96822
Dipole moment mu (Debye): 1.3824
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1190.6824
Zero-point vibrational energy (Hartree): 0.14816
Internal energy at 0 K (Hartree): -439.156186
Internal energy at 298.15 K (Hartree): -439.147619
Enthalpy at 298.15 K (Hartree): -439.146674
Free energy at 298.15 K (Hartree): -439.190003
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -1794.724685702
Atomization energy at 298.15 K (kcal/mol): -1805.346530545
Atomization enthalpy at 298.15 K (kcal/mol): -1815.421815049
Atomization free energy at 298.15 K (kcal/mol): -1672.811609673