Molecule SMILES: CCC1C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.15179, 1.34699, 1.23052
Dipole moment mu (Debye): 1.8115
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1144.6184
Zero-point vibrational energy (Hartree): 0.196524
Internal energy at 0 K (Hartree): -367.163445
Internal energy at 298.15 K (Hartree): -367.155509
Enthalpy at 298.15 K (Hartree): -367.154565
Free energy at 298.15 K (Hartree): -367.19599
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -2071.9462392311
Atomization energy at 298.15 K (kcal/mol): -2086.5195082471
Atomization enthalpy at 298.15 K (kcal/mol): -2098.96740428
Atomization free energy at 298.15 K (kcal/mol): -1923.0050955541