Molecule SMILES: CC12C3CC4N(C13)C24C
Rotational constants A, B, C (GHz): 2.29875, 2.17597, 1.49272
Dipole moment mu (Debye): 1.8438
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 977.5003
Zero-point vibrational energy (Hartree): 0.171628
Internal energy at 0 K (Hartree): -365.97271
Internal energy at 298.15 K (Hartree): -365.964905
Enthalpy at 298.15 K (Hartree): -365.96396
Free energy at 298.15 K (Hartree): -366.004398
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1952.6009300301
Atomization energy at 298.15 K (kcal/mol): -1965.4792972371
Atomization enthalpy at 298.15 K (kcal/mol): -1976.740573751
Atomization free energy at 298.15 K (kcal/mol): -1816.492972912