Molecule SMILES: CC(C)C(=O)CNC=O
Rotational constants A, B, C (GHz): 3.77326, 0.7217, 0.67765
Dipole moment mu (Debye): 3.0032
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1719.2198
Zero-point vibrational energy (Hartree): 0.168236
Internal energy at 0 K (Hartree): -440.339998
Internal energy at 298.15 K (Hartree): -440.329311
Enthalpy at 298.15 K (Hartree): -440.328366
Free energy at 298.15 K (Hartree): -440.377937
Heat capacity at 298.15 K (cal/mol K): 36.764
Atomization energy at 0 K (kcal/mol): -1909.7257500961
Atomization energy at 298.15 K (kcal/mol): -1920.794381347
Atomization enthalpy at 298.15 K (kcal/mol): -1932.0556578611
Atomization free energy at 298.15 K (kcal/mol): -1777.028304393