Molecule SMILES: C1N2C3C4CCOC13C24
Rotational constants A, B, C (GHz): 3.3763, 1.96744, 1.50501
Dipole moment mu (Debye): 1.7944
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 891.2213
Zero-point vibrational energy (Hartree): 0.150582
Internal energy at 0 K (Hartree): -401.847041
Internal energy at 298.15 K (Hartree): -401.840858
Enthalpy at 298.15 K (Hartree): -401.839914
Free energy at 298.15 K (Hartree): -401.877205
Heat capacity at 298.15 K (cal/mol K): 26.452
Atomization energy at 0 K (kcal/mol): -1737.40926866
Atomization energy at 298.15 K (kcal/mol): -1749.5277224681
Atomization enthalpy at 298.15 K (kcal/mol): -1759.603634481
Atomization free energy at 298.15 K (kcal/mol): -1613.459925926