Molecule SMILES: CC1(C)NC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.10156, 1.50752, 1.37136
Dipole moment mu (Debye): 2.7307
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1105.275
Zero-point vibrational energy (Hartree): 0.167616
Internal energy at 0 K (Hartree): -440.318696
Internal energy at 298.15 K (Hartree): -440.308428
Enthalpy at 298.15 K (Hartree): -440.307484
Free energy at 298.15 K (Hartree): -440.353153
Heat capacity at 298.15 K (cal/mol K): 38.297
Atomization energy at 0 K (kcal/mol): -1896.358553378
Atomization energy at 298.15 K (kcal/mol): -1907.6901109
Atomization enthalpy at 298.15 K (kcal/mol): -1918.952014923
Atomization free energy at 298.15 K (kcal/mol): -1761.476121337