Molecule SMILES: CCC12C3C4C(CC14)N23
Rotational constants A, B, C (GHz): 3.22246, 1.60998, 1.38974
Dipole moment mu (Debye): 1.6259
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1015.9449
Zero-point vibrational energy (Hartree): 0.172291
Internal energy at 0 K (Hartree): -365.933376
Internal energy at 298.15 K (Hartree): -365.925991
Enthalpy at 298.15 K (Hartree): -365.925047
Free energy at 298.15 K (Hartree): -365.965226
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1927.9184910241
Atomization energy at 298.15 K (kcal/mol): -1941.0604120111
Atomization enthalpy at 298.15 K (kcal/mol): -1952.322316034
Atomization free energy at 298.15 K (kcal/mol): -1791.912190364