Molecule SMILES: OCC1N2CC2C11CN1
Rotational constants A, B, C (GHz): 2.57578, 1.41379, 1.08192
Dipole moment mu (Debye): 1.7755
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1151.8966
Zero-point vibrational energy (Hartree): 0.159921
Internal energy at 0 K (Hartree): -419.116468
Internal energy at 298.15 K (Hartree): -419.108169
Enthalpy at 298.15 K (Hartree): -419.107224
Free energy at 298.15 K (Hartree): -419.149452
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1757.530344745
Atomization energy at 298.15 K (kcal/mol): -1769.208914744
Atomization enthalpy at 298.15 K (kcal/mol): -1779.877195253
Atomization free energy at 298.15 K (kcal/mol): -1628.356989586