Molecule SMILES: OCCC1C2CC3C2N13
Rotational constants A, B, C (GHz): 4.20215, 0.93249, 0.9037
Dipole moment mu (Debye): 2.4378
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1356.1974
Zero-point vibrational energy (Hartree): 0.17191
Internal energy at 0 K (Hartree): -403.070894
Internal energy at 298.15 K (Hartree): -403.062677
Enthalpy at 298.15 K (Hartree): -403.061733
Free energy at 298.15 K (Hartree): -403.104327
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1877.5364209231
Atomization energy at 298.15 K (kcal/mol): -1890.155626913
Atomization enthalpy at 298.15 K (kcal/mol): -1901.417530936
Atomization free energy at 298.15 K (kcal/mol): -1742.2674433381