Molecule SMILES: CC1=C(C(=O)NC1=O)C
Rotational constants A, B, C (GHz): 2.3645, 1.66473, 0.98876
Dipole moment mu (Debye): 2.1133
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1145.2695
Zero-point vibrational energy (Hartree): 0.123402
Internal energy at 0 K (Hartree): -437.986708
Internal energy at 298.15 K (Hartree): -437.977632
Enthalpy at 298.15 K (Hartree): -437.976687
Free energy at 298.15 K (Hartree): -438.021266
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1688.7183353141
Atomization energy at 298.15 K (kcal/mol): -1697.2436725881
Atomization enthalpy at 298.15 K (kcal/mol): -1706.1329650821
Atomization free energy at 298.15 K (kcal/mol): -1580.6412052261