Molecule SMILES: CC1CC23CC(C2)N13
Rotational constants A, B, C (GHz): 4.12401, 1.92592, 1.75232
Dipole moment mu (Debye): 1.1877
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 844.5003
Zero-point vibrational energy (Hartree): 0.166003
Internal energy at 0 K (Hartree): -327.789568
Internal energy at 298.15 K (Hartree): -327.78269
Enthalpy at 298.15 K (Hartree): -327.781746
Free energy at 298.15 K (Hartree): -327.820076
Heat capacity at 298.15 K (cal/mol K): 28.392
Atomization energy at 0 K (kcal/mol): -1741.5257277
Atomization energy at 298.15 K (kcal/mol): -1754.0966154971
Atomization enthalpy at 298.15 K (kcal/mol): -1764.766151024
Atomization free energy at 298.15 K (kcal/mol): -1613.804428367