Molecule SMILES: C1OC2C1N1CCCC21
Rotational constants A, B, C (GHz): 2.79945, 1.76153, 1.63805
Dipole moment mu (Debye): 0.6036
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 941.3593
Zero-point vibrational energy (Hartree): 0.174627
Internal energy at 0 K (Hartree): -403.105917
Internal energy at 298.15 K (Hartree): -403.098998
Enthalpy at 298.15 K (Hartree): -403.098054
Free energy at 298.15 K (Hartree): -403.137121
Heat capacity at 298.15 K (cal/mol K): 28.345
Atomization energy at 0 K (kcal/mol): -1899.51366863
Atomization energy at 298.15 K (kcal/mol): -1912.947381302
Atomization enthalpy at 298.15 K (kcal/mol): -1924.209285325
Atomization free energy at 298.15 K (kcal/mol): -1762.845973484