Molecule SMILES: CCC1C2C3CC3(C)N12
Rotational constants A, B, C (GHz): 3.03949, 1.25894, 1.10136
Dipole moment mu (Debye): 1.6454
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1233.8371
Zero-point vibrational energy (Hartree): 0.194139
Internal energy at 0 K (Hartree): -367.156943
Internal energy at 298.15 K (Hartree): -367.14805
Enthalpy at 298.15 K (Hartree): -367.147106
Free energy at 298.15 K (Hartree): -367.190199
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -2067.8661757131
Atomization energy at 298.15 K (kcal/mol): -2081.8389186161
Atomization enthalpy at 298.15 K (kcal/mol): -2094.286814649
Atomization free energy at 298.15 K (kcal/mol): -1919.3711909351