Molecule SMILES: CC1(C)C(CO)NC1=O
Rotational constants A, B, C (GHz): 2.42068, 1.20608, 1.01121
Dipole moment mu (Debye): 4.0228
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1269.9268
Zero-point vibrational energy (Hartree): 0.168955
Internal energy at 0 K (Hartree): -440.309941
Internal energy at 298.15 K (Hartree): -440.299753
Enthalpy at 298.15 K (Hartree): -440.298809
Free energy at 298.15 K (Hartree): -440.345035
Heat capacity at 298.15 K (cal/mol K): 36.919
Atomization energy at 0 K (kcal/mol): -1890.8647120831
Atomization energy at 298.15 K (kcal/mol): -1902.2464703251
Atomization enthalpy at 298.15 K (kcal/mol): -1913.5083743481
Atomization free energy at 298.15 K (kcal/mol): -1756.3820032751