Molecule SMILES: CC1(C)C2C3CC1(C)N23
Rotational constants A, B, C (GHz): 2.24192, 1.8159, 1.57067
Dipole moment mu (Debye): 1.635
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1028.4351
Zero-point vibrational energy (Hartree): 0.193732
Internal energy at 0 K (Hartree): -367.171372
Internal energy at 298.15 K (Hartree): -367.162639
Enthalpy at 298.15 K (Hartree): -367.161695
Free energy at 298.15 K (Hartree): -367.203726
Heat capacity at 298.15 K (cal/mol K): 35.177
Atomization energy at 0 K (kcal/mol): -2076.9205030741
Atomization energy at 298.15 K (kcal/mol): -2090.9936474171
Atomization enthalpy at 298.15 K (kcal/mol): -2103.44154345
Atomization free energy at 298.15 K (kcal/mol): -1927.8595051781