Molecule SMILES: C1CC23C4C5C4N(C12)C35
Rotational constants A, B, C (GHz): 3.99716, 1.86222, 1.6516
Dipole moment mu (Debye): 1.5997
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 859.0836
Zero-point vibrational energy (Hartree): 0.150098
Internal energy at 0 K (Hartree): -364.672801
Internal energy at 298.15 K (Hartree): -364.666907
Enthalpy at 298.15 K (Hartree): -364.665963
Free energy at 298.15 K (Hartree): -364.70256
Heat capacity at 298.15 K (cal/mol K): 26.17
Atomization energy at 0 K (kcal/mol): -1764.7479532631
Atomization energy at 298.15 K (kcal/mol): -1777.0483846811
Atomization enthalpy at 298.15 K (kcal/mol): -1787.124296694
Atomization free energy at 298.15 K (kcal/mol): -1640.8004930561