Molecule SMILES: CC(=O)C1(C)NC1CO
Rotational constants A, B, C (GHz): 2.28145, 1.14351, 0.98322
Dipole moment mu (Debye): 1.2658
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1320.0991
Zero-point vibrational energy (Hartree): 0.167708
Internal energy at 0 K (Hartree): -440.274467
Internal energy at 298.15 K (Hartree): -440.263912
Enthalpy at 298.15 K (Hartree): -440.262968
Free energy at 298.15 K (Hartree): -440.310544
Heat capacity at 298.15 K (cal/mol K): 37.473
Atomization energy at 0 K (kcal/mol): -1868.6044578171
Atomization energy at 298.15 K (kcal/mol): -1879.755920256
Atomization enthalpy at 298.15 K (kcal/mol): -1891.017824279
Atomization free energy at 298.15 K (kcal/mol): -1734.738590356