Molecule SMILES: OCC1CC2CN2C1
Rotational constants A, B, C (GHz): 3.97797, 1.48551, 1.36603
Dipole moment mu (Debye): 2.2412
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 974.3062
Zero-point vibrational energy (Hartree): 0.167534
Internal energy at 0 K (Hartree): -365.035723
Internal energy at 298.15 K (Hartree): -365.028178
Enthalpy at 298.15 K (Hartree): -365.027234
Free energy at 298.15 K (Hartree): -365.067579
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1759.3143528321
Atomization energy at 298.15 K (kcal/mol): -1771.466064617
Atomization enthalpy at 298.15 K (kcal/mol): -1782.135600144
Atomization free energy at 298.15 K (kcal/mol): -1632.1829119591