Molecule SMILES: OCC1=NCC2CCN12
Rotational constants A, B, C (GHz): 3.21524, 1.32276, 1.04581
Dipole moment mu (Debye): 3.7417
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1167.875
Zero-point vibrational energy (Hartree): 0.161514
Internal energy at 0 K (Hartree): -419.197325
Internal energy at 298.15 K (Hartree): -419.189264
Enthalpy at 298.15 K (Hartree): -419.18832
Free energy at 298.15 K (Hartree): -419.230323
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1808.268839958
Atomization energy at 298.15 K (kcal/mol): -1820.096757099
Atomization enthalpy at 298.15 K (kcal/mol): -1830.765665117
Atomization free energy at 298.15 K (kcal/mol): -1679.104269925