Molecule SMILES: OCC1C2CCC3C2N13
Rotational constants A, B, C (GHz): 2.87989, 1.4347, 1.33953
Dipole moment mu (Debye): 2.9256
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1056.9118
Zero-point vibrational energy (Hartree): 0.173833
Internal energy at 0 K (Hartree): -403.103547
Internal energy at 298.15 K (Hartree): -403.095975
Enthalpy at 298.15 K (Hartree): -403.095031
Free energy at 298.15 K (Hartree): -403.135613
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1898.0264723001
Atomization energy at 298.15 K (kcal/mol): -1911.0504215951
Atomization enthalpy at 298.15 K (kcal/mol): -1922.312325618
Atomization free energy at 298.15 K (kcal/mol): -1761.899689912