Molecule SMILES: CC1C2C3C1C(C)(C)N23
Rotational constants A, B, C (GHz): 3.13419, 1.40459, 1.28934
Dipole moment mu (Debye): 1.6097
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1124.1928
Zero-point vibrational energy (Hartree): 0.193619
Internal energy at 0 K (Hartree): -367.15741
Internal energy at 298.15 K (Hartree): -367.148738
Enthalpy at 298.15 K (Hartree): -367.147794
Free energy at 298.15 K (Hartree): -367.189807
Heat capacity at 298.15 K (cal/mol K): 34.881
Atomization energy at 0 K (kcal/mol): -2068.1592224161
Atomization energy at 298.15 K (kcal/mol): -2082.2706448081
Atomization enthalpy at 298.15 K (kcal/mol): -2094.718540841
Atomization free energy at 298.15 K (kcal/mol): -1919.125207407