Molecule SMILES: CC1(C)NC(CO)C1=O
Rotational constants A, B, C (GHz): 2.54349, 1.15612, 1.00201
Dipole moment mu (Debye): 2.9091
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1290.1776
Zero-point vibrational energy (Hartree): 0.1689
Internal energy at 0 K (Hartree): -440.28309
Internal energy at 298.15 K (Hartree): -440.27311
Enthalpy at 298.15 K (Hartree): -440.272166
Free energy at 298.15 K (Hartree): -440.318216
Heat capacity at 298.15 K (cal/mol K): 36.363
Atomization energy at 0 K (kcal/mol): -1874.0154679241
Atomization energy at 298.15 K (kcal/mol): -1885.527748038
Atomization enthalpy at 298.15 K (kcal/mol): -1896.789652061
Atomization free energy at 298.15 K (kcal/mol): -1739.552839404