Molecule SMILES: OC12CN3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.75436, 2.04036, 1.54516
Dipole moment mu (Debye): 2.5261
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 870.1111
Zero-point vibrational energy (Hartree): 0.124502
Internal energy at 0 K (Hartree): -437.8051
Internal energy at 298.15 K (Hartree): -437.798062
Enthalpy at 298.15 K (Hartree): -437.797118
Free energy at 298.15 K (Hartree): -437.835939
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1574.757680842
Atomization energy at 298.15 K (kcal/mol): -1584.5618814581
Atomization enthalpy at 298.15 K (kcal/mol): -1593.451801461
Atomization free energy at 298.15 K (kcal/mol): -1464.346844783