Molecule SMILES: CC1C2CC3C(C2)N13
Rotational constants A, B, C (GHz): 3.54835, 2.23268, 2.15307
Dipole moment mu (Debye): 1.5629
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 771.3355
Zero-point vibrational energy (Hartree): 0.169258
Internal energy at 0 K (Hartree): -327.93096
Internal energy at 298.15 K (Hartree): -327.924719
Enthalpy at 298.15 K (Hartree): -327.923775
Free energy at 298.15 K (Hartree): -327.960849
Heat capacity at 298.15 K (cal/mol K): 26.246
Atomization energy at 0 K (kcal/mol): -1830.2504802281
Atomization energy at 298.15 K (kcal/mol): -1843.2210912581
Atomization enthalpy at 298.15 K (kcal/mol): -1853.890626785
Atomization free energy at 298.15 K (kcal/mol): -1702.1407528241