Molecule SMILES: CC(C)(C)N=C1CCO1
Rotational constants A, B, C (GHz): 3.36437, 1.01145, 0.9518
Dipole moment mu (Debye): 2.192
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1385.4975
Zero-point vibrational energy (Hartree): 0.192194
Internal energy at 0 K (Hartree): -404.355294
Internal energy at 298.15 K (Hartree): -404.345309
Enthalpy at 298.15 K (Hartree): -404.344365
Free energy at 298.15 K (Hartree): -404.389947
Heat capacity at 298.15 K (cal/mol K): 37.447
Atomization energy at 0 K (kcal/mol): -2055.6573606091
Atomization energy at 298.15 K (kcal/mol): -2068.944236175
Atomization enthalpy at 298.15 K (kcal/mol): -2081.392132208
Atomization free energy at 298.15 K (kcal/mol): -1907.782982232