Molecule SMILES: CC(=O)NC(=O)C1CC1
Rotational constants A, B, C (GHz): 4.41286, 0.84226, 0.75211
Dipole moment mu (Debye): 5.7463
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1530.0081
Zero-point vibrational energy (Hartree): 0.146148
Internal energy at 0 K (Hartree): -439.137108
Internal energy at 298.15 K (Hartree): -439.127517
Enthalpy at 298.15 K (Hartree): -439.126573
Free energy at 298.15 K (Hartree): -439.173019
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1782.753069
Atomization energy at 298.15 K (kcal/mol): -1792.732344627
Atomization enthalpy at 298.15 K (kcal/mol): -1802.80825664
Atomization free energy at 298.15 K (kcal/mol): -1662.153996817