Molecule SMILES: OCCC1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.96383, 0.89707, 0.82232
Dipole moment mu (Debye): 1.3315
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1437.0014
Zero-point vibrational energy (Hartree): 0.170934
Internal energy at 0 K (Hartree): -403.036169
Internal energy at 298.15 K (Hartree): -403.027618
Enthalpy at 298.15 K (Hartree): -403.026674
Free energy at 298.15 K (Hartree): -403.069985
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1855.746170898
Atomization energy at 298.15 K (kcal/mol): -1868.1557888821
Atomization enthalpy at 298.15 K (kcal/mol): -1879.417692905
Atomization free energy at 298.15 K (kcal/mol): -1720.7175292601