Molecule SMILES: CC1CC2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.3344, 1.71753, 1.53032
Dipole moment mu (Debye): 1.7587
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 951.479
Zero-point vibrational energy (Hartree): 0.174028
Internal energy at 0 K (Hartree): -365.96299
Internal energy at 298.15 K (Hartree): -365.956192
Enthalpy at 298.15 K (Hartree): -365.955247
Free energy at 298.15 K (Hartree): -365.993923
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1946.5015425501
Atomization energy at 298.15 K (kcal/mol): -1960.0118113201
Atomization enthalpy at 298.15 K (kcal/mol): -1971.273087834
Atomization free energy at 298.15 K (kcal/mol): -1809.9198161371