Molecule SMILES: CC1C2C3C2C2(CC2)N13
Rotational constants A, B, C (GHz): 2.7306, 1.85285, 1.38562
Dipole moment mu (Debye): 1.5637
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1000.7543
Zero-point vibrational energy (Hartree): 0.171415
Internal energy at 0 K (Hartree): -365.91926
Internal energy at 298.15 K (Hartree): -365.911714
Enthalpy at 298.15 K (Hartree): -365.91077
Free energy at 298.15 K (Hartree): -365.950692
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1919.0605739801
Atomization energy at 298.15 K (kcal/mol): -1932.1014660181
Atomization enthalpy at 298.15 K (kcal/mol): -1943.363370041
Atomization free energy at 298.15 K (kcal/mol): -1782.7919745581