Molecule SMILES: CC1C2CC3(C)N2C13C
Rotational constants A, B, C (GHz): 2.34608, 1.71624, 1.32059
Dipole moment mu (Debye): 1.6911
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1104.1536
Zero-point vibrational energy (Hartree): 0.19351
Internal energy at 0 K (Hartree): -367.177582
Internal energy at 298.15 K (Hartree): -367.168425
Enthalpy at 298.15 K (Hartree): -367.167481
Free energy at 298.15 K (Hartree): -367.21078
Heat capacity at 298.15 K (cal/mol K): 35.417
Atomization energy at 0 K (kcal/mol): -2080.817333964
Atomization energy at 298.15 K (kcal/mol): -2094.6244144911
Atomization enthalpy at 298.15 K (kcal/mol): -2107.072310524
Atomization free energy at 298.15 K (kcal/mol): -1932.2859536641