Molecule SMILES: CC1CC23CC4C2C1N34
Rotational constants A, B, C (GHz): 4.03056, 1.52036, 1.36859
Dipole moment mu (Debye): 1.5754
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1010.0335
Zero-point vibrational energy (Hartree): 0.17308
Internal energy at 0 K (Hartree): -365.920499
Internal energy at 298.15 K (Hartree): -365.913563
Enthalpy at 298.15 K (Hartree): -365.912619
Free energy at 298.15 K (Hartree): -365.951444
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1919.8380576311
Atomization energy at 298.15 K (kcal/mol): -1933.2617301591
Atomization enthalpy at 298.15 K (kcal/mol): -1944.523634182
Atomization free energy at 298.15 K (kcal/mol): -1783.2638613261