Molecule SMILES: CC1OC(=O)NCC1=O
Rotational constants A, B, C (GHz): 2.84529, 1.45483, 1.00261
Dipole moment mu (Debye): 2.5907
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1127.4526
Zero-point vibrational energy (Hartree): 0.124309
Internal energy at 0 K (Hartree): -475.087793
Internal energy at 298.15 K (Hartree): -475.079477
Enthalpy at 298.15 K (Hartree): -475.078533
Free energy at 298.15 K (Hartree): -475.121282
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1615.474229816
Atomization energy at 298.15 K (kcal/mol): -1624.475846421
Atomization enthalpy at 298.15 K (kcal/mol): -1633.365766424
Atomization free energy at 298.15 K (kcal/mol): -1506.470268935