Molecule SMILES: C1C(CO1)n2nnnn2
Rotational constants A, B, C (GHz): 5.25736, 1.06949, 1.02163
Dipole moment mu (Debye): 3.5748
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1127.2308
Zero-point vibrational energy (Hartree): 0.102218
Internal energy at 0 K (Hartree): -466.099544
Internal energy at 298.15 K (Hartree): -466.092478
Enthalpy at 298.15 K (Hartree): -466.091533
Free energy at 298.15 K (Hartree): -466.132517
Heat capacity at 298.15 K (cal/mol K): 24.522
Atomization energy at 0 K (kcal/mol): -1301.440488311
Atomization energy at 298.15 K (kcal/mol): -1309.4481306601
Atomization enthalpy at 298.15 K (kcal/mol): -1317.1514311441
Atomization free energy at 298.15 K (kcal/mol): -1204.7633142261