Molecule SMILES: CC12C3CC1C1(CC1)N23
Rotational constants A, B, C (GHz): 2.96044, 1.62253, 1.3307
Dipole moment mu (Debye): 1.6587
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1046.7993
Zero-point vibrational energy (Hartree): 0.171238
Internal energy at 0 K (Hartree): -365.937407
Internal energy at 298.15 K (Hartree): -365.929628
Enthalpy at 298.15 K (Hartree): -365.928683
Free energy at 298.15 K (Hartree): -365.969192
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1930.4479798031
Atomization energy at 298.15 K (kcal/mol): -1943.3426622441
Atomization enthalpy at 298.15 K (kcal/mol): -1954.603938758
Atomization free energy at 298.15 K (kcal/mol): -1794.4008910581