Molecule SMILES: CN1CC1C(C)(C)C
Rotational constants A, B, C (GHz): 2.95614, 1.52968, 1.37714
Dipole moment mu (Debye): 1.2193
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1076.1004
Zero-point vibrational energy (Hartree): 0.209867
Internal energy at 0 K (Hartree): -330.297738
Internal energy at 298.15 K (Hartree): -330.287947
Enthalpy at 298.15 K (Hartree): -330.287003
Free energy at 298.15 K (Hartree): -330.331673
Heat capacity at 298.15 K (cal/mol K): 37.189
Atomization energy at 0 K (kcal/mol): -2059.721736402
Atomization energy at 298.15 K (kcal/mol): -2074.018901458
Atomization enthalpy at 298.15 K (kcal/mol): -2087.060421005
Atomization free energy at 298.15 K (kcal/mol): -1907.408986868