Molecule SMILES: CC1=NC(CCO1)(C)C
Rotational constants A, B, C (GHz): 2.477, 1.38969, 1.12436
Dipole moment mu (Debye): 1.559
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1222.5368
Zero-point vibrational energy (Hartree): 0.193638
Internal energy at 0 K (Hartree): -404.388056
Internal energy at 298.15 K (Hartree): -404.378537
Enthalpy at 298.15 K (Hartree): -404.377592
Free energy at 298.15 K (Hartree): -404.421789
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -2076.215810467
Atomization energy at 298.15 K (kcal/mol): -2089.7951052271
Atomization enthalpy at 298.15 K (kcal/mol): -2102.242373751
Atomization free energy at 298.15 K (kcal/mol): -1927.76412381