Molecule SMILES: CC(=O)C1=CCNC1=O
Rotational constants A, B, C (GHz): 2.76833, 1.4518, 0.96361
Dipole moment mu (Debye): 4.014
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1165.5805
Zero-point vibrational energy (Hartree): 0.123761
Internal energy at 0 K (Hartree): -437.958109
Internal energy at 298.15 K (Hartree): -437.949464
Enthalpy at 298.15 K (Hartree): -437.94852
Free energy at 298.15 K (Hartree): -437.992389
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1670.7722054231
Atomization energy at 298.15 K (kcal/mol): -1679.5679990761
Atomization enthalpy at 298.15 K (kcal/mol): -1688.457919079
Atomization free energy at 298.15 K (kcal/mol): -1562.5206278331