Molecule SMILES: C1CN1C12CC1CCC2
Rotational constants A, B, C (GHz): 3.29751, 1.28457, 1.17889
Dipole moment mu (Debye): 1.1051
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1167.0032
Zero-point vibrational energy (Hartree): 0.196435
Internal energy at 0 K (Hartree): -367.181595
Internal energy at 298.15 K (Hartree): -367.173609
Enthalpy at 298.15 K (Hartree): -367.172665
Free energy at 298.15 K (Hartree): -367.21389
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -2083.335527581
Atomization energy at 298.15 K (kcal/mol): -2097.8774211471
Atomization enthalpy at 298.15 K (kcal/mol): -2110.32531718
Atomization free energy at 298.15 K (kcal/mol): -1934.237506654