Molecule SMILES: C1OC11CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.47005, 1.51999, 1.40825
Dipole moment mu (Debye): 1.8797
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 987.3545
Zero-point vibrational energy (Hartree): 0.161474
Internal energy at 0 K (Hartree): -385.849625
Internal energy at 298.15 K (Hartree): -385.842871
Enthalpy at 298.15 K (Hartree): -385.841926
Free energy at 298.15 K (Hartree): -385.880576
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1887.6349232601
Atomization energy at 298.15 K (kcal/mol): -1900.284249682
Atomization enthalpy at 298.15 K (kcal/mol): -1910.952530191
Atomization free energy at 298.15 K (kcal/mol): -1757.8020561421