Molecule SMILES: CC(C)NC(=O)C=O
Rotational constants A, B, C (GHz): 3.339, 1.1787, 1.07566
Dipole moment mu (Debye): 2.3846
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1175.3943
Zero-point vibrational energy (Hartree): 0.140048
Internal energy at 0 K (Hartree): -401.046992
Internal energy at 298.15 K (Hartree): -401.037786
Enthalpy at 298.15 K (Hartree): -401.036842
Free energy at 298.15 K (Hartree): -401.082232
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1630.052518904
Atomization energy at 298.15 K (kcal/mol): -1639.384205243
Atomization enthalpy at 298.15 K (kcal/mol): -1648.86774876
Atomization free energy at 298.15 K (kcal/mol): -1518.159506587