Molecule SMILES: CC(C)(CCNC=O)O
Rotational constants A, B, C (GHz): 3.18962, 0.74649, 0.71199
Dipole moment mu (Debye): 3.2267
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1688.8932
Zero-point vibrational energy (Hartree): 0.191501
Internal energy at 0 K (Hartree): -441.520322
Internal energy at 298.15 K (Hartree): -441.509215
Enthalpy at 298.15 K (Hartree): -441.508271
Free energy at 298.15 K (Hartree): -441.557736
Heat capacity at 298.15 K (cal/mol K): 39.92
Atomization energy at 0 K (kcal/mol): -2022.5380630981
Atomization energy at 298.15 K (kcal/mol): -2035.120246057
Atomization enthalpy at 298.15 K (kcal/mol): -2047.56814209
Atomization free energy at 298.15 K (kcal/mol): -1876.140213398