Molecule SMILES: CC1(C2CCC12)N1CC1
Rotational constants A, B, C (GHz): 3.31896, 1.26133, 1.13682
Dipole moment mu (Debye): 1.1295
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0943
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1191.6055
Zero-point vibrational energy (Hartree): 0.19444
Internal energy at 0 K (Hartree): -367.144382
Internal energy at 298.15 K (Hartree): -367.135828
Enthalpy at 298.15 K (Hartree): -367.134884
Free energy at 298.15 K (Hartree): -367.177137
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -2059.9840351641
Atomization energy at 298.15 K (kcal/mol): -2074.1695036181
Atomization enthalpy at 298.15 K (kcal/mol): -2086.617399651
Atomization free energy at 298.15 K (kcal/mol): -1911.1746683771