Molecule SMILES: c1c(con1)CC2CC2
Rotational constants A, B, C (GHz): 4.75025, 0.85798, 0.81937
Dipole moment mu (Debye): 3.2586
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1427.2735
Zero-point vibrational energy (Hartree): 0.148804
Internal energy at 0 K (Hartree): -401.928641
Internal energy at 298.15 K (Hartree): -401.920657
Enthalpy at 298.15 K (Hartree): -401.919713
Free energy at 298.15 K (Hartree): -401.962743
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1788.6140030601
Atomization energy at 298.15 K (kcal/mol): -1799.6023131591
Atomization enthalpy at 298.15 K (kcal/mol): -1809.678225172
Atomization free energy at 298.15 K (kcal/mol): -1667.1357907681