Molecule SMILES: OC1CN2CC3C2C13O
Rotational constants A, B, C (GHz): 2.26919, 2.0718, 1.52961
Dipole moment mu (Debye): 1.7883
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 928.1041
Zero-point vibrational energy (Hartree): 0.148822
Internal energy at 0 K (Hartree): -439.026392
Internal energy at 298.15 K (Hartree): -439.018923
Enthalpy at 298.15 K (Hartree): -439.017979
Free energy at 298.15 K (Hartree): -439.057748
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1713.277782556
Atomization energy at 298.15 K (kcal/mol): -1724.588632281
Atomization enthalpy at 298.15 K (kcal/mol): -1734.664544294
Atomization free energy at 298.15 K (kcal/mol): -1589.820406878