Molecule SMILES: CC12C3CC4CC(C14)N23
Rotational constants A, B, C (GHz): 3.20794, 1.77356, 1.57347
Dipole moment mu (Debye): 1.7808
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 947.7398
Zero-point vibrational energy (Hartree): 0.173638
Internal energy at 0 K (Hartree): -365.968497
Internal energy at 298.15 K (Hartree): -365.961594
Enthalpy at 298.15 K (Hartree): -365.960649
Free energy at 298.15 K (Hartree): -365.999273
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1949.9572346131
Atomization energy at 298.15 K (kcal/mol): -1963.4016149381
Atomization enthalpy at 298.15 K (kcal/mol): -1974.662891452
Atomization free energy at 298.15 K (kcal/mol): -1813.2769892871