Molecule SMILES: CCC12C3CC(C13)C2C
Rotational constants A, B, C (GHz): 2.56086, 1.47499, 1.17103
Dipole moment mu (Debye): 0.2786
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1190.3718
Zero-point vibrational energy (Hartree): 0.206132
Internal energy at 0 K (Hartree): -351.116377
Internal energy at 298.15 K (Hartree): -351.107517
Enthalpy at 298.15 K (Hartree): -351.106572
Free energy at 298.15 K (Hartree): -351.149654
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -2191.014816963
Atomization energy at 298.15 K (kcal/mol): -2205.8974479161
Atomization enthalpy at 298.15 K (kcal/mol): -2218.937712445
Atomization free energy at 298.15 K (kcal/mol): -2036.1556359071