Molecule SMILES: CC1(C)N2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.11135, 1.67415, 1.42925
Dipole moment mu (Debye): 0.6305
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1000.5197
Zero-point vibrational energy (Hartree): 0.170251
Internal energy at 0 K (Hartree): -365.900342
Internal energy at 298.15 K (Hartree): -365.892399
Enthalpy at 298.15 K (Hartree): -365.891454
Free energy at 298.15 K (Hartree): -365.931955
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -1907.189358718
Atomization energy at 298.15 K (kcal/mol): -1919.9811296831
Atomization enthalpy at 298.15 K (kcal/mol): -1931.242406197
Atomization free energy at 298.15 K (kcal/mol): -1771.034338425