Molecule SMILES: C1C2C3C2C2(COC2)N13
Rotational constants A, B, C (GHz): 4.04666, 1.45183, 1.33786
Dipole moment mu (Debye): 2.8996
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 986.1413
Zero-point vibrational energy (Hartree): 0.148964
Internal energy at 0 K (Hartree): -401.840851
Internal energy at 298.15 K (Hartree): -401.833959
Enthalpy at 298.15 K (Hartree): -401.833015
Free energy at 298.15 K (Hartree): -401.872341
Heat capacity at 298.15 K (cal/mol K): 27.56
Atomization energy at 0 K (kcal/mol): -1733.5249879501
Atomization energy at 298.15 K (kcal/mol): -1745.1985378771
Atomization enthalpy at 298.15 K (kcal/mol): -1755.27444989
Atomization free energy at 298.15 K (kcal/mol): -1610.4077221501