Molecule SMILES: CC1C2C3C1C1(CC1)N23
Rotational constants A, B, C (GHz): 3.67419, 1.39049, 1.24495
Dipole moment mu (Debye): 1.7029
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1090.9956
Zero-point vibrational energy (Hartree): 0.171374
Internal energy at 0 K (Hartree): -365.929876
Internal energy at 298.15 K (Hartree): -365.922263
Enthalpy at 298.15 K (Hartree): -365.921319
Free energy at 298.15 K (Hartree): -365.96148
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1925.722209524
Atomization energy at 298.15 K (kcal/mol): -1938.7210584591
Atomization enthalpy at 298.15 K (kcal/mol): -1949.982962482
Atomization free energy at 298.15 K (kcal/mol): -1789.5615416501