Molecule SMILES: CC(=O)NC1CC1(C)O
Rotational constants A, B, C (GHz): 3.1163, 1.01229, 0.93144
Dipole moment mu (Debye): 4.0594
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1360.8728
Zero-point vibrational energy (Hartree): 0.167912
Internal energy at 0 K (Hartree): -440.305099
Internal energy at 298.15 K (Hartree): -440.294663
Enthalpy at 298.15 K (Hartree): -440.293718
Free energy at 298.15 K (Hartree): -440.340968
Heat capacity at 298.15 K (cal/mol K): 37.783
Atomization energy at 0 K (kcal/mol): -1887.826313505
Atomization energy at 298.15 K (kcal/mol): -1899.052449515
Atomization enthalpy at 298.15 K (kcal/mol): -1910.313726029
Atomization free energy at 298.15 K (kcal/mol): -1753.829924172