Molecule SMILES: C1C2CC34COC3C1N24
Rotational constants A, B, C (GHz): 3.4587, 1.89396, 1.50322
Dipole moment mu (Debye): 2.6316
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 896.3371
Zero-point vibrational energy (Hartree): 0.150379
Internal energy at 0 K (Hartree): -401.860001
Internal energy at 298.15 K (Hartree): -401.853724
Enthalpy at 298.15 K (Hartree): -401.85278
Free energy at 298.15 K (Hartree): -401.890276
Heat capacity at 298.15 K (cal/mol K): 26.47
Atomization energy at 0 K (kcal/mol): -1745.5417853001
Atomization energy at 298.15 K (kcal/mol): -1757.6012532621
Atomization enthalpy at 298.15 K (kcal/mol): -1767.677165275
Atomization free energy at 298.15 K (kcal/mol): -1621.662096065