Molecule SMILES: CC1N(C)C(=O)CC1=O
Rotational constants A, B, C (GHz): 2.4026, 1.57196, 1.01592
Dipole moment mu (Debye): 2.5893
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1159.4463
Zero-point vibrational energy (Hartree): 0.146524
Internal energy at 0 K (Hartree): -439.156383
Internal energy at 298.15 K (Hartree): -439.147247
Enthalpy at 298.15 K (Hartree): -439.146303
Free energy at 298.15 K (Hartree): -439.190708
Heat capacity at 298.15 K (cal/mol K): 32.893
Atomization energy at 0 K (kcal/mol): -1794.8483049751
Atomization energy at 298.15 K (kcal/mol): -1805.113097197
Atomization enthalpy at 298.15 K (kcal/mol): -1815.18900921
Atomization free energy at 298.15 K (kcal/mol): -1673.254003518