Molecule SMILES: CC1=CCC2CCC12
Rotational constants A, B, C (GHz): 3.11339, 2.14553, 1.47444
Dipole moment mu (Debye): 0.2016
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 924.4399
Zero-point vibrational energy (Hartree): 0.178819
Internal energy at 0 K (Hartree): -311.882326
Internal energy at 298.15 K (Hartree): -311.874908
Enthalpy at 298.15 K (Hartree): -311.873964
Free energy at 298.15 K (Hartree): -311.913809
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1948.336378866
Atomization energy at 298.15 K (kcal/mol): -1961.4575920561
Atomization enthalpy at 298.15 K (kcal/mol): -1972.720123588
Atomization free energy at 298.15 K (kcal/mol): -1814.8495268411