Molecule SMILES: CC(C)NC(=O)OC=N
Rotational constants A, B, C (GHz): 4.3105, 0.719, 0.6845
Dipole moment mu (Debye): 2.4584
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1710.0015
Zero-point vibrational energy (Hartree): 0.157489
Internal energy at 0 K (Hartree): -456.399001
Internal energy at 298.15 K (Hartree): -456.388635
Enthalpy at 298.15 K (Hartree): -456.387691
Free energy at 298.15 K (Hartree): -456.435906
Heat capacity at 298.15 K (cal/mol K): 35.974
Atomization energy at 0 K (kcal/mol): -1798.146492279
Atomization energy at 298.15 K (kcal/mol): -1808.5273736661
Atomization enthalpy at 298.15 K (kcal/mol): -1819.196281684
Atomization free energy at 298.15 K (kcal/mol): -1671.177576237