Molecule SMILES: CC1C2C3CC3C12C
Rotational constants A, B, C (GHz): 2.57044, 2.38093, 1.64233
Dipole moment mu (Debye): 0.2874
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 901.7261
Zero-point vibrational energy (Hartree): 0.176767
Internal energy at 0 K (Hartree): -311.79557
Internal energy at 298.15 K (Hartree): -311.787664
Enthalpy at 298.15 K (Hartree): -311.78672
Free energy at 298.15 K (Hartree): -311.827226
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1893.896208062
Atomization energy at 298.15 K (kcal/mol): -1906.7111968601
Atomization enthalpy at 298.15 K (kcal/mol): -1917.973728392
Atomization free energy at 298.15 K (kcal/mol): -1760.517915094