Molecule SMILES: CC12C3C1C1=CCC3C21
Rotational constants A, B, C (GHz): 4.15393, 1.5626, 1.43356
Dipole moment mu (Debye): 1.265
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 973.3486
Zero-point vibrational energy (Hartree): 0.159696
Internal energy at 0 K (Hartree): -348.637429
Internal energy at 298.15 K (Hartree): -348.630428
Enthalpy at 298.15 K (Hartree): -348.629484
Free energy at 298.15 K (Hartree): -348.668184
Heat capacity at 298.15 K (cal/mol K): 29.553
Atomization energy at 0 K (kcal/mol): -1891.155876259
Atomization energy at 298.15 K (kcal/mol): -1903.6508354671
Atomization enthalpy at 298.15 K (kcal/mol): -1914.319743485
Atomization free energy at 298.15 K (kcal/mol): -1761.4560410491