Molecule SMILES: CN1C2C1C(C)(C)C2O
Rotational constants A, B, C (GHz): 2.29002, 1.50859, 1.23299
Dipole moment mu (Debye): 1.1596
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1153.8703
Zero-point vibrational energy (Hartree): 0.191869
Internal energy at 0 K (Hartree): -404.293599
Internal energy at 298.15 K (Hartree): -404.283741
Enthalpy at 298.15 K (Hartree): -404.282797
Free energy at 298.15 K (Hartree): -404.327294
Heat capacity at 298.15 K (cal/mol K): 37.879
Atomization energy at 0 K (kcal/mol): -2016.943192854
Atomization energy at 298.15 K (kcal/mol): -2030.3097620631
Atomization enthalpy at 298.15 K (kcal/mol): -2042.757658096
Atomization free energy at 298.15 K (kcal/mol): -1868.467660855