Molecule SMILES: CC(=O)NC1CC1CO
Rotational constants A, B, C (GHz): 2.75923, 0.96053, 0.83171
Dipole moment mu (Debye): 3.0502
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1459.9444
Zero-point vibrational energy (Hartree): 0.169154
Internal energy at 0 K (Hartree): -440.296889
Internal energy at 298.15 K (Hartree): -440.286437
Enthalpy at 298.15 K (Hartree): -440.285493
Free energy at 298.15 K (Hartree): -440.333811
Heat capacity at 298.15 K (cal/mol K): 36.576
Atomization energy at 0 K (kcal/mol): -1882.6744646151
Atomization energy at 298.15 K (kcal/mol): -1893.890560481
Atomization enthalpy at 298.15 K (kcal/mol): -1905.152464504
Atomization free energy at 298.15 K (kcal/mol): -1749.338842259