Molecule SMILES: O=C1CC2CCC(C2)C1
Rotational constants A, B, C (GHz): 2.55994, 1.60869, 1.44014
Dipole moment mu (Debye): 2.9831
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1028.9152
Zero-point vibrational energy (Hartree): 0.186248
Internal energy at 0 K (Hartree): -387.146284
Internal energy at 298.15 K (Hartree): -387.138838
Enthalpy at 298.15 K (Hartree): -387.137893
Free energy at 298.15 K (Hartree): -387.178293
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -2073.448495777
Atomization energy at 298.15 K (kcal/mol): -2087.4406914591
Atomization enthalpy at 298.15 K (kcal/mol): -2099.294963978
Atomization free energy at 298.15 K (kcal/mol): -1930.908571409