Molecule SMILES: OCC1CC2CC3C2N13
Rotational constants A, B, C (GHz): 3.12674, 1.42315, 1.28057
Dipole moment mu (Debye): 2.7557
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1062.6447
Zero-point vibrational energy (Hartree): 0.173624
Internal energy at 0 K (Hartree): -403.106555
Internal energy at 298.15 K (Hartree): -403.099072
Enthalpy at 298.15 K (Hartree): -403.098128
Free energy at 298.15 K (Hartree): -403.138453
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1899.9140193721
Atomization energy at 298.15 K (kcal/mol): -1912.993816968
Atomization enthalpy at 298.15 K (kcal/mol): -1924.255720991
Atomization free energy at 298.15 K (kcal/mol): -1763.6818154721