Molecule SMILES: OC1C2C3N4CCC13C24
Rotational constants A, B, C (GHz): 3.68955, 1.63519, 1.3862
Dipole moment mu (Debye): 1.8058
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 952.189
Zero-point vibrational energy (Hartree): 0.149633
Internal energy at 0 K (Hartree): -401.835231
Internal energy at 298.15 K (Hartree): -401.828519
Enthalpy at 298.15 K (Hartree): -401.827575
Free energy at 298.15 K (Hartree): -401.865964
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1729.99838737
Atomization energy at 298.15 K (kcal/mol): -1741.784888917
Atomization enthalpy at 298.15 K (kcal/mol): -1751.86080093
Atomization free energy at 298.15 K (kcal/mol): -1606.406097257