Molecule SMILES: CN1C2CC3C2(C)C13C
Rotational constants A, B, C (GHz): 2.3234, 1.74743, 1.34822
Dipole moment mu (Debye): 0.6905
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1095.1793
Zero-point vibrational energy (Hartree): 0.193324
Internal energy at 0 K (Hartree): -367.157126
Internal energy at 298.15 K (Hartree): -367.148023
Enthalpy at 298.15 K (Hartree): -367.147079
Free energy at 298.15 K (Hartree): -367.190131
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -2067.98100986
Atomization energy at 298.15 K (kcal/mol): -2081.8219758731
Atomization enthalpy at 298.15 K (kcal/mol): -2094.269871906
Atomization free energy at 298.15 K (kcal/mol): -1919.328520323