Molecule SMILES: CC(C)CC1=NCCO1
Rotational constants A, B, C (GHz): 3.71451, 0.91798, 0.81607
Dipole moment mu (Debye): 1.2016
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1511.8279
Zero-point vibrational energy (Hartree): 0.194328
Internal energy at 0 K (Hartree): -404.382006
Internal energy at 298.15 K (Hartree): -404.372164
Enthalpy at 298.15 K (Hartree): -404.371219
Free energy at 298.15 K (Hartree): -404.418106
Heat capacity at 298.15 K (cal/mol K): 35.319
Atomization energy at 0 K (kcal/mol): -2072.419381017
Atomization energy at 298.15 K (kcal/mol): -2085.7959903701
Atomization enthalpy at 298.15 K (kcal/mol): -2098.243258894
Atomization free energy at 298.15 K (kcal/mol): -1925.4530081631