Molecule SMILES: CC1C2CC3(C)C2N13
Rotational constants A, B, C (GHz): 3.70099, 1.87627, 1.78309
Dipole moment mu (Debye): 1.4789
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 866.0634
Zero-point vibrational energy (Hartree): 0.165838
Internal energy at 0 K (Hartree): -327.871509
Internal energy at 298.15 K (Hartree): -327.864138
Enthalpy at 298.15 K (Hartree): -327.863194
Free energy at 298.15 K (Hartree): -327.902561
Heat capacity at 298.15 K (cal/mol K): 29.252
Atomization energy at 0 K (kcal/mol): -1792.9444426691
Atomization energy at 298.15 K (kcal/mol): -1805.2059685291
Atomization enthalpy at 298.15 K (kcal/mol): -1815.875504056
Atomization free energy at 298.15 K (kcal/mol): -1665.5645082321