Molecule SMILES: C1CN2C3C4OC3C24C1
Rotational constants A, B, C (GHz): 3.81025, 1.62172, 1.39093
Dipole moment mu (Debye): 1.7163
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 952.1414
Zero-point vibrational energy (Hartree): 0.149172
Internal energy at 0 K (Hartree): -401.824516
Internal energy at 298.15 K (Hartree): -401.817975
Enthalpy at 298.15 K (Hartree): -401.817031
Free energy at 298.15 K (Hartree): -401.855341
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1723.274628435
Atomization energy at 298.15 K (kcal/mol): -1735.168434021
Atomization enthalpy at 298.15 K (kcal/mol): -1745.244346034
Atomization free energy at 298.15 K (kcal/mol): -1599.74006915