Molecule SMILES: C1CC23CC4C5C(N25)C134
Rotational constants A, B, C (GHz): 3.21022, 2.12127, 1.90202
Dipole moment mu (Debye): 1.723
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 818.3539
Zero-point vibrational energy (Hartree): 0.149946
Internal energy at 0 K (Hartree): -364.673393
Internal energy at 298.15 K (Hartree): -364.667371
Enthalpy at 298.15 K (Hartree): -364.666427
Free energy at 298.15 K (Hartree): -364.703203
Heat capacity at 298.15 K (cal/mol K): 26.545
Atomization energy at 0 K (kcal/mol): -1765.119438591
Atomization energy at 298.15 K (kcal/mol): -1777.3395488571
Atomization enthalpy at 298.15 K (kcal/mol): -1787.41546087
Atomization free energy at 298.15 K (kcal/mol): -1641.203981343