Molecule SMILES: C1C2C3CC4C2C1C34
Rotational constants A, B, C (GHz): 4.32314, 2.55966, 2.31787
Dipole moment mu (Debye): 0.0542
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0978
HOMO-LUMO gap (Hartree): 0.3561
Electronic spatial extent r2 (Bohr^2): 690.7471
Zero-point vibrational energy (Hartree): 0.158111
Internal energy at 0 K (Hartree): -310.622578
Internal energy at 298.15 K (Hartree): -310.617472
Enthalpy at 298.15 K (Hartree): -310.616528
Free energy at 298.15 K (Hartree): -310.65131
Heat capacity at 298.15 K (cal/mol K): 23.046
Atomization energy at 0 K (kcal/mol): -1785.684791048
Atomization energy at 298.15 K (kcal/mol): -1798.4796995581
Atomization enthalpy at 298.15 K (kcal/mol): -1808.55623908
Atomization free energy at 298.15 K (kcal/mol): -1663.8426235361