Molecule SMILES: CC1(C)C2CC3C(C2)N13
Rotational constants A, B, C (GHz): 2.61793, 1.86768, 1.63374
Dipole moment mu (Debye): 1.4868
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 972.8685
Zero-point vibrational energy (Hartree): 0.196831
Internal energy at 0 K (Hartree): -367.219308
Internal energy at 298.15 K (Hartree): -367.211603
Enthalpy at 298.15 K (Hartree): -367.210658
Free energy at 298.15 K (Hartree): -367.250825
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -2107.0007744981
Atomization energy at 298.15 K (kcal/mol): -2121.7189980931
Atomization enthalpy at 298.15 K (kcal/mol): -2134.166266617
Atomization free energy at 298.15 K (kcal/mol): -1957.4145515691