Molecule SMILES: C#CC12CC3(CO3)C1N2
Rotational constants A, B, C (GHz): 4.60395, 1.08149, 1.00393
Dipole moment mu (Debye): 2.1064
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1179.8144
Zero-point vibrational energy (Hartree): 0.123052
Internal energy at 0 K (Hartree): -400.643939
Internal energy at 298.15 K (Hartree): -400.636124
Enthalpy at 298.15 K (Hartree): -400.63518
Free energy at 298.15 K (Hartree): -400.676219
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1610.3035556561
Atomization energy at 298.15 K (kcal/mol): -1619.6208092881
Atomization enthalpy at 298.15 K (kcal/mol): -1628.510729291
Atomization free energy at 298.15 K (kcal/mol): -1501.0529837381